REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1kas_1_A DATA FIRST_RESID 2 DATA SEQUENCE KRRVVVTGLG MLSPVGNTVE STWKALLAGQ SGISLIDHFD TSAYATKFAG DATA SEQUENCE LVKDFNCEDI ISRKEQRKMD AFIQYGIVAG VQAMQDSGLE ITEENATRIG DATA SEQUENCE AAIGSGIGGL GLIEENHTSL MNGGPRKISP FFVPSTIVNM VAGHLTIMYG DATA SEQUENCE LRGPSISIAT ACTSGVHNIG HAARIIAYGD ADVMVAGGAE KASTPLGVGG DATA SEQUENCE FGAARALSTR NDNPQAASRP WDKERDGFVL GDGAGMLVLE EYEHAKKRGA DATA SEQUENCE KIYAELVGFG MSSDAYHMTS PPENGAGAAL AMANALRDAG IEASQIGYVN DATA SEQUENCE AHGTSTPAGD KAEAQAVKTI FGEAASRVLV SSTKSMTGHL LGAAGAVESI DATA SEQUENCE YSILALRDQA VPPTINLDNP DEGCDLDFVP HEARQVSGME YTLCNSFGFG DATA SEQUENCE GTNGSLIFKK I VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.611 176.600 0.018 0.000 0.988 2 K CA 0.000 56.289 56.287 0.003 0.000 0.838 2 K CB 0.000 32.502 32.500 0.003 0.000 1.064 3 R N 3.341 123.855 120.500 0.023 0.000 2.360 3 R HA 0.467 4.790 4.340 -0.028 0.000 0.318 3 R C -0.591 175.738 176.300 0.049 0.000 0.950 3 R CA -0.928 55.199 56.100 0.045 0.000 0.837 3 R CB 1.574 31.899 30.300 0.042 0.000 1.165 3 R HN 0.447 nan 8.270 nan 0.000 0.458 4 R N 1.460 122.000 120.500 0.067 0.000 2.410 4 R HA 0.357 4.680 4.340 -0.028 0.000 0.288 4 R C -0.490 175.866 176.300 0.093 0.000 1.051 4 R CA -0.515 55.614 56.100 0.049 0.000 1.021 4 R CB 1.174 31.461 30.300 -0.022 0.000 1.032 4 R HN 0.207 nan 8.270 nan 0.000 0.481 5 V N 3.916 123.868 119.914 0.063 0.000 2.459 5 V HA 0.414 4.517 4.120 -0.028 0.000 0.295 5 V C 0.024 176.176 176.094 0.097 0.000 1.029 5 V CA -0.726 61.619 62.300 0.075 0.000 0.874 5 V CB 1.500 33.344 31.823 0.035 0.000 0.985 5 V HN 0.604 nan 8.190 nan 0.000 0.438 6 V N 2.667 122.662 119.914 0.136 0.000 3.046 6 V HA 0.768 4.871 4.120 -0.028 0.000 0.316 6 V C -0.453 175.731 176.094 0.150 0.000 1.104 6 V CA -0.934 61.463 62.300 0.162 0.000 1.006 6 V CB 2.103 34.055 31.823 0.215 0.000 1.058 6 V HN 0.455 nan 8.190 nan 0.000 0.440 7 V N 2.310 122.329 119.914 0.175 0.000 2.350 7 V HA 0.446 4.549 4.120 -0.028 0.000 0.276 7 V C 1.161 177.396 176.094 0.235 0.000 1.028 7 V CA 0.590 62.986 62.300 0.161 0.000 0.860 7 V CB 0.776 32.671 31.823 0.121 0.000 0.990 7 V HN 1.173 nan 8.190 nan 0.000 0.453 8 T N 0.164 114.833 114.554 0.192 0.000 3.129 8 T HA 0.501 4.834 4.350 -0.028 0.000 0.267 8 T C 0.475 175.327 174.700 0.254 0.000 1.018 8 T CA 0.266 62.496 62.100 0.216 0.000 0.903 8 T CB 0.304 69.241 68.868 0.114 0.000 1.067 8 T HN 0.999 nan 8.240 nan 0.000 0.549 9 G N 0.921 109.841 108.800 0.201 0.000 2.716 9 G HA2 0.555 4.498 3.960 -0.028 0.000 0.299 9 G HA3 0.555 4.498 3.960 -0.028 0.000 0.299 9 G C -1.779 173.061 174.900 -0.100 0.000 1.450 9 G CA -0.882 44.283 45.100 0.109 0.000 0.968 9 G HN 0.347 nan 8.290 nan 0.000 0.566 10 L N 0.883 121.998 121.223 -0.180 0.000 2.370 10 L HA 0.961 5.284 4.340 -0.028 0.000 0.266 10 L C 0.443 177.233 176.870 -0.133 0.000 1.002 10 L CA -0.926 53.756 54.840 -0.264 0.000 0.818 10 L CB 2.660 44.418 42.059 -0.502 0.000 1.325 10 L HN 0.861 nan 8.230 nan 0.000 0.418 11 G N 2.469 111.201 108.800 -0.112 0.000 2.742 11 G HA2 0.740 4.683 3.960 -0.028 0.000 0.296 11 G HA3 0.740 4.683 3.960 -0.028 0.000 0.296 11 G C -1.461 173.410 174.900 -0.048 0.000 1.436 11 G CA -0.486 44.582 45.100 -0.053 0.000 0.928 11 G HN 0.683 nan 8.290 nan 0.000 0.520 12 M N 0.313 119.903 119.600 -0.016 0.000 2.822 12 M HA 0.649 5.112 4.480 -0.028 0.000 0.275 12 M C -2.533 173.767 176.300 -0.000 0.000 1.084 12 M CA -0.875 54.417 55.300 -0.013 0.000 0.814 12 M CB 1.398 33.983 32.600 -0.026 0.000 1.693 12 M HN 0.395 nan 8.290 nan 0.000 0.531 13 L N 2.525 123.728 121.223 -0.033 0.000 2.381 13 L HA 0.891 5.214 4.340 -0.028 0.000 0.274 13 L C -0.473 176.336 176.870 -0.100 0.000 0.988 13 L CA -0.363 54.423 54.840 -0.090 0.000 0.824 13 L CB 2.142 44.069 42.059 -0.221 0.000 1.263 13 L HN 0.981 nan 8.230 nan 0.000 0.410 14 S N 1.719 117.384 115.700 -0.058 0.000 2.685 14 S HA 0.629 5.083 4.470 -0.028 0.000 0.282 14 S C -2.564 172.025 174.600 -0.019 0.000 1.159 14 S CA -1.272 56.921 58.200 -0.011 0.000 0.833 14 S CB 2.057 65.312 63.200 0.092 0.000 1.151 14 S HN 0.278 nan 8.310 nan 0.000 0.485 15 P HA 0.036 nan 4.420 nan 0.000 0.223 15 P C 1.111 178.425 177.300 0.023 0.000 1.151 15 P CA 0.945 64.056 63.100 0.019 0.000 0.787 15 P CB -0.195 31.533 31.700 0.046 0.000 0.788 16 V N -5.459 114.473 119.914 0.030 0.000 3.376 16 V HA 0.683 4.787 4.120 -0.028 0.000 0.313 16 V C 0.551 176.659 176.094 0.025 0.000 1.393 16 V CA 0.139 62.451 62.300 0.020 0.000 1.125 16 V CB -0.106 31.720 31.823 0.005 0.000 1.037 16 V HN 0.091 nan 8.190 nan 0.000 0.440 17 G N 0.137 108.955 108.800 0.030 0.000 2.429 17 G HA2 0.299 4.242 3.960 -0.028 0.000 0.300 17 G HA3 0.299 4.242 3.960 -0.028 0.000 0.300 17 G C -0.812 174.107 174.900 0.031 0.000 1.598 17 G CA -0.419 44.703 45.100 0.036 0.000 0.863 17 G HN -0.036 nan 8.290 nan 0.000 0.614 18 N N -0.657 118.064 118.700 0.035 0.000 2.280 18 N HA 0.219 4.942 4.740 -0.028 0.000 0.192 18 N C 0.871 176.408 175.510 0.044 0.000 1.109 18 N CA 0.885 53.959 53.050 0.039 0.000 0.855 18 N CB 0.809 39.329 38.487 0.055 0.000 0.974 18 N HN 0.823 nan 8.380 nan 0.000 0.482 19 T N -4.837 109.747 114.554 0.049 0.000 2.864 19 T HA 0.380 4.713 4.350 -0.028 0.000 0.289 19 T C 1.166 175.907 174.700 0.068 0.000 1.082 19 T CA -0.807 61.323 62.100 0.051 0.000 1.009 19 T CB 1.176 70.075 68.868 0.051 0.000 1.234 19 T HN -0.281 nan 8.240 nan 0.000 0.526 20 V N 1.116 121.065 119.914 0.057 0.000 2.237 20 V HA -0.111 3.992 4.120 -0.028 0.000 0.245 20 V C 2.832 179.007 176.094 0.136 0.000 1.046 20 V CA 1.773 64.114 62.300 0.067 0.000 1.007 20 V CB -0.782 31.037 31.823 -0.007 0.000 0.638 20 V HN 0.869 nan 8.190 nan 0.000 0.445 21 E N 0.940 121.216 120.200 0.126 0.000 2.077 21 E HA -0.171 4.163 4.350 -0.028 0.000 0.193 21 E C 2.522 179.228 176.600 0.176 0.000 0.989 21 E CA 1.775 58.284 56.400 0.183 0.000 0.800 21 E CB -0.583 29.199 29.700 0.136 0.000 0.746 21 E HN 0.760 nan 8.360 nan 0.000 0.452 22 S N 0.367 116.135 115.700 0.114 0.000 2.368 22 S HA -0.129 4.324 4.470 -0.028 0.000 0.225 22 S C 2.202 176.853 174.600 0.085 0.000 1.030 22 S CA 1.689 59.936 58.200 0.079 0.000 0.999 22 S CB -0.697 62.535 63.200 0.054 0.000 0.844 22 S HN 0.102 nan 8.310 nan 0.000 0.459 23 T N 0.990 115.617 114.554 0.122 0.000 2.708 23 T HA -0.089 4.244 4.350 -0.028 0.000 0.266 23 T C 1.279 176.075 174.700 0.160 0.000 1.037 23 T CA 1.269 63.448 62.100 0.132 0.000 1.146 23 T CB -0.549 68.432 68.868 0.189 0.000 0.865 23 T HN 0.636 nan 8.240 nan 0.000 0.435 24 W N 2.130 123.428 121.300 -0.004 0.000 2.335 24 W HA -0.187 4.457 4.660 -0.026 0.000 0.311 24 W C 2.019 178.503 176.519 -0.058 0.000 1.213 24 W CA 1.185 58.509 57.345 -0.036 0.000 1.274 24 W CB -0.086 29.380 29.460 0.010 0.000 1.148 24 W HN 0.255 nan 8.180 nan 0.000 0.498 25 K N 0.055 120.408 120.400 -0.077 0.000 2.097 25 K HA -0.159 4.144 4.320 -0.028 0.000 0.206 25 K C 2.244 178.725 176.600 -0.199 0.000 1.049 25 K CA 1.496 57.664 56.287 -0.197 0.000 0.933 25 K CB -0.582 31.879 32.500 -0.064 0.000 0.717 25 K HN 0.123 nan 8.250 nan 0.000 0.442 26 A N 1.574 124.322 122.820 -0.120 0.000 1.933 26 A HA -0.113 4.190 4.320 -0.028 0.000 0.218 26 A C 2.123 179.607 177.584 -0.165 0.000 1.175 26 A CA 1.144 53.115 52.037 -0.110 0.000 0.628 26 A CB -0.552 18.415 19.000 -0.055 0.000 0.814 26 A HN 0.144 nan 8.150 nan 0.000 0.444 27 L N -0.693 120.391 121.223 -0.231 0.000 2.056 27 L HA -0.139 4.184 4.340 -0.028 0.000 0.207 27 L C 2.456 179.112 176.870 -0.357 0.000 1.078 27 L CA 1.006 55.670 54.840 -0.294 0.000 0.749 27 L CB -0.520 41.310 42.059 -0.381 0.000 0.901 27 L HN 0.386 nan 8.230 nan 0.000 0.433 28 L N -0.389 120.530 121.223 -0.508 0.000 2.201 28 L HA -0.116 4.207 4.340 -0.028 0.000 0.212 28 L C 2.438 179.145 176.870 -0.271 0.000 1.105 28 L CA 0.812 55.370 54.840 -0.469 0.000 0.775 28 L CB -0.522 41.166 42.059 -0.619 0.000 0.913 28 L HN 0.210 nan 8.230 nan 0.000 0.440 29 A N -0.418 122.272 122.820 -0.216 0.000 2.251 29 A HA 0.321 4.625 4.320 -0.028 0.000 0.209 29 A C 1.658 179.180 177.584 -0.103 0.000 1.187 29 A CA 0.587 52.541 52.037 -0.138 0.000 0.823 29 A CB -0.369 18.562 19.000 -0.114 0.000 0.846 29 A HN 0.472 nan 8.150 nan 0.000 0.486 30 G N -0.432 108.300 108.800 -0.113 0.000 2.198 30 G HA2 -0.269 3.674 3.960 -0.028 0.000 0.260 30 G HA3 -0.269 3.674 3.960 -0.028 0.000 0.260 30 G C -0.024 174.843 174.900 -0.055 0.000 1.025 30 G CA 0.356 45.412 45.100 -0.072 0.000 0.769 30 G HN 0.660 nan 8.290 nan 0.000 0.507 31 Q N 0.143 119.903 119.800 -0.067 0.000 2.314 31 Q HA 0.478 4.801 4.340 -0.028 0.000 0.258 31 Q C 0.588 176.567 176.000 -0.036 0.000 0.954 31 Q CA 0.281 56.056 55.803 -0.047 0.000 0.890 31 Q CB 1.268 29.977 28.738 -0.048 0.000 1.210 31 Q HN 0.298 nan 8.270 nan 0.000 0.410 32 S N 0.634 116.320 115.700 -0.023 0.000 2.586 32 S HA 0.506 4.959 4.470 -0.028 0.000 0.274 32 S C 0.638 175.237 174.600 -0.001 0.000 1.281 32 S CA -0.269 57.924 58.200 -0.012 0.000 1.035 32 S CB 0.907 64.098 63.200 -0.015 0.000 0.962 32 S HN 0.771 nan 8.310 nan 0.000 0.512 33 G N 3.012 111.822 108.800 0.016 0.000 3.324 33 G HA2 0.236 4.179 3.960 -0.028 0.000 0.251 33 G HA3 0.236 4.179 3.960 -0.028 0.000 0.251 33 G C 0.018 174.946 174.900 0.046 0.000 1.072 33 G CA -0.240 44.876 45.100 0.027 0.000 0.787 33 G HN 0.607 nan 8.290 nan 0.000 0.537 34 I N 1.966 122.564 120.570 0.047 0.000 2.396 34 I HA 0.405 4.558 4.170 -0.028 0.000 0.289 34 I C 0.076 176.226 176.117 0.055 0.000 1.056 34 I CA 0.053 61.400 61.300 0.078 0.000 1.365 34 I CB 0.565 38.612 38.000 0.077 0.000 1.407 34 I HN -0.169 nan 8.210 nan 0.000 0.509 35 S N 5.818 121.573 115.700 0.092 0.000 2.704 35 S HA 0.669 5.122 4.470 -0.028 0.000 0.296 35 S C -0.265 174.402 174.600 0.111 0.000 1.138 35 S CA -0.711 57.531 58.200 0.070 0.000 0.875 35 S CB 2.181 65.414 63.200 0.055 0.000 1.151 35 S HN 0.397 nan 8.310 nan 0.000 0.500 36 L N 1.880 123.145 121.223 0.070 0.000 2.397 36 L HA 0.394 4.718 4.340 -0.028 0.000 0.271 36 L C -0.348 176.523 176.870 0.003 0.000 1.148 36 L CA -0.266 54.611 54.840 0.061 0.000 0.825 36 L CB 0.329 42.403 42.059 0.025 0.000 1.117 36 L HN 0.543 nan 8.230 nan 0.000 0.456 37 I N 3.215 123.735 120.570 -0.082 0.000 2.588 37 I HA -0.037 4.116 4.170 -0.028 0.000 0.283 37 I C 0.707 176.671 176.117 -0.255 0.000 1.119 37 I CA 0.465 61.633 61.300 -0.220 0.000 1.419 37 I CB 0.592 38.261 38.000 -0.550 0.000 1.394 37 I HN 0.735 nan 8.210 nan 0.000 0.562 38 D N 4.406 124.718 120.400 -0.148 0.000 2.525 38 D HA -0.077 4.546 4.640 -0.028 0.000 0.231 38 D C 0.999 177.264 176.300 -0.057 0.000 1.216 38 D CA 0.004 53.943 54.000 -0.103 0.000 0.813 38 D CB 0.031 40.827 40.800 -0.006 0.000 1.108 38 D HN 0.695 nan 8.370 nan 0.000 0.524 39 H N 0.422 119.419 119.070 -0.121 0.000 2.539 39 H HA 0.259 4.799 4.556 -0.028 0.000 0.269 39 H C -0.186 175.215 175.328 0.121 0.000 0.980 39 H CA -0.301 55.757 56.048 0.017 0.000 1.152 39 H CB -0.348 29.465 29.762 0.085 0.000 1.407 39 H HN 0.195 nan 8.280 nan 0.000 0.564 40 F N -1.053 118.717 119.950 -0.300 0.000 2.654 40 F HA 0.418 4.928 4.527 -0.028 0.000 0.308 40 F C -1.281 174.400 175.800 -0.197 0.000 1.108 40 F CA -1.760 56.108 58.000 -0.219 0.000 0.957 40 F CB 1.081 39.927 39.000 -0.258 0.000 1.309 40 F HN -0.254 nan 8.300 nan 0.000 0.446 41 D N 1.462 121.927 120.400 0.109 0.000 2.382 41 D HA 0.219 4.843 4.640 -0.028 0.000 0.259 41 D C 0.867 177.206 176.300 0.064 0.000 1.224 41 D CA 0.553 54.581 54.000 0.047 0.000 0.894 41 D CB 1.094 41.958 40.800 0.106 0.000 1.127 41 D HN 0.767 nan 8.370 nan 0.000 0.487 42 T N -0.375 114.119 114.554 -0.101 0.000 3.223 42 T HA 0.116 4.450 4.350 -0.028 0.000 0.259 42 T C 1.614 176.420 174.700 0.176 0.000 1.015 42 T CA -0.430 61.637 62.100 -0.056 0.000 0.908 42 T CB 0.137 68.827 68.868 -0.297 0.000 1.054 42 T HN 0.102 nan 8.240 nan 0.000 0.567 43 S N 1.772 117.573 115.700 0.168 0.000 2.370 43 S HA -0.008 4.445 4.470 -0.028 0.000 0.226 43 S C 2.310 176.995 174.600 0.141 0.000 1.033 43 S CA 1.305 59.581 58.200 0.127 0.000 1.011 43 S CB -0.493 62.763 63.200 0.094 0.000 0.852 43 S HN 0.830 nan 8.310 nan 0.000 0.457 44 A N -0.492 122.437 122.820 0.180 0.000 2.218 44 A HA 0.275 4.578 4.320 -0.028 0.000 0.209 44 A C 0.058 177.631 177.584 -0.017 0.000 1.168 44 A CA -0.038 52.026 52.037 0.045 0.000 0.804 44 A CB -0.204 18.769 19.000 -0.046 0.000 0.834 44 A HN 0.422 nan 8.150 nan 0.000 0.482 45 Y N -1.142 119.178 120.300 0.033 0.000 2.309 45 Y HA 0.391 4.925 4.550 -0.028 0.000 0.327 45 Y C 1.524 177.427 175.900 0.005 0.000 1.172 45 Y CA 0.004 58.120 58.100 0.027 0.000 1.280 45 Y CB 1.075 39.568 38.460 0.055 0.000 1.234 45 Y HN 0.124 nan 8.280 nan 0.000 0.512 46 A N 1.641 124.524 122.820 0.105 0.000 1.970 46 A HA 0.029 4.333 4.320 -0.028 0.000 0.216 46 A C 0.742 178.353 177.584 0.046 0.000 1.170 46 A CA 0.957 53.027 52.037 0.056 0.000 0.645 46 A CB -0.286 18.723 19.000 0.016 0.000 0.816 46 A HN 0.647 nan 8.150 nan 0.000 0.447 47 T N 0.103 114.669 114.554 0.021 0.000 2.786 47 T HA 0.458 4.791 4.350 -0.028 0.000 0.283 47 T C 0.069 174.685 174.700 -0.141 0.000 0.992 47 T CA -0.424 61.575 62.100 -0.167 0.000 0.954 47 T CB 1.557 70.210 68.868 -0.358 0.000 0.934 47 T HN 0.265 nan 8.240 nan 0.000 0.440 48 K N 1.721 122.053 120.400 -0.114 0.000 2.413 48 K HA 0.298 4.601 4.320 -0.028 0.000 0.204 48 K C -0.282 176.310 176.600 -0.012 0.000 1.041 48 K CA -0.177 56.074 56.287 -0.060 0.000 1.082 48 K CB 0.399 32.925 32.500 0.043 0.000 0.871 48 K HN 0.635 nan 8.250 nan 0.000 0.535 49 F N -0.981 118.940 119.950 -0.049 0.000 2.611 49 F HA 0.890 5.401 4.527 -0.028 0.000 0.324 49 F C -0.640 175.156 175.800 -0.007 0.000 1.061 49 F CA -1.571 56.407 58.000 -0.036 0.000 0.954 49 F CB 1.313 40.301 39.000 -0.020 0.000 1.301 49 F HN -0.189 nan 8.300 nan 0.000 0.482 50 A N -0.022 122.926 122.820 0.214 0.000 2.566 50 A HA 0.657 4.960 4.320 -0.028 0.000 0.290 50 A C -0.929 176.755 177.584 0.167 0.000 1.071 50 A CA -0.488 51.638 52.037 0.149 0.000 0.658 50 A CB 0.658 19.708 19.000 0.083 0.000 1.285 50 A HN 1.665 nan 8.150 nan 0.000 0.427 51 G N 0.538 109.423 108.800 0.142 0.000 2.457 51 G HA2 0.544 4.487 3.960 -0.028 0.000 0.316 51 G HA3 0.544 4.487 3.960 -0.028 0.000 0.316 51 G C -0.474 174.483 174.900 0.094 0.000 1.030 51 G CA -0.083 45.084 45.100 0.112 0.000 1.073 51 G HN 0.597 nan 8.290 nan 0.000 0.430 52 L N 2.061 123.333 121.223 0.081 0.000 2.334 52 L HA 0.381 4.704 4.340 -0.028 0.000 0.275 52 L C 0.275 177.158 176.870 0.022 0.000 1.036 52 L CA -1.161 53.720 54.840 0.068 0.000 0.807 52 L CB 2.189 44.295 42.059 0.079 0.000 1.231 52 L HN 0.109 nan 8.230 nan 0.000 0.438 53 V N 2.648 122.549 119.914 -0.021 0.000 2.470 53 V HA 0.116 4.219 4.120 -0.028 0.000 0.276 53 V C 0.160 176.243 176.094 -0.018 0.000 1.040 53 V CA -0.290 61.942 62.300 -0.113 0.000 1.008 53 V CB 0.688 32.248 31.823 -0.438 0.000 0.990 53 V HN 0.624 nan 8.190 nan 0.000 0.477 54 K N 3.764 124.170 120.400 0.011 0.000 2.159 54 K HA 0.395 4.699 4.320 -0.028 0.000 0.266 54 K C -0.194 176.452 176.600 0.076 0.000 0.975 54 K CA -0.631 55.684 56.287 0.047 0.000 0.865 54 K CB 0.881 33.402 32.500 0.035 0.000 1.087 54 K HN 0.690 nan 8.250 nan 0.000 0.446 55 D N 1.853 122.309 120.400 0.093 0.000 2.705 55 D HA -0.225 4.398 4.640 -0.028 0.000 0.240 55 D C -0.867 175.511 176.300 0.129 0.000 1.137 55 D CA 0.781 54.834 54.000 0.088 0.000 0.677 55 D CB -0.993 39.837 40.800 0.051 0.000 1.049 55 D HN 0.340 nan 8.370 nan 0.000 0.427 56 F N 1.774 121.729 119.950 0.008 0.000 2.445 56 F HA 0.380 4.890 4.527 -0.028 0.000 0.359 56 F C 0.290 176.105 175.800 0.025 0.000 1.101 56 F CA -0.721 57.287 58.000 0.014 0.000 1.177 56 F CB 0.683 39.714 39.000 0.052 0.000 1.110 56 F HN -0.111 nan 8.300 nan 0.000 0.522 57 N N 4.772 123.142 118.700 -0.549 0.000 2.352 57 N HA 0.356 5.079 4.740 -0.028 0.000 0.291 57 N C -0.510 174.610 175.510 -0.650 0.000 1.040 57 N CA -0.608 52.139 53.050 -0.505 0.000 0.864 57 N CB 1.246 39.601 38.487 -0.220 0.000 1.440 57 N HN 0.694 nan 8.380 nan 0.000 0.483 58 C N 1.481 120.424 119.300 -0.594 0.000 3.512 58 C HA 0.441 4.884 4.460 -0.028 0.000 0.276 58 C C 1.598 176.466 174.990 -0.203 0.000 1.592 58 C CA -0.519 58.266 59.018 -0.389 0.000 1.803 58 C CB -0.918 26.590 27.740 -0.387 0.000 2.996 58 C HN 0.798 nan 8.230 nan 0.000 0.590 59 E N 3.056 123.149 120.200 -0.179 0.000 2.085 59 E HA -0.217 4.116 4.350 -0.028 0.000 0.194 59 E C 1.810 178.358 176.600 -0.086 0.000 0.994 59 E CA 2.516 58.849 56.400 -0.111 0.000 0.801 59 E CB 0.033 29.678 29.700 -0.092 0.000 0.743 59 E HN 0.817 nan 8.360 nan 0.000 0.453 60 D N 0.180 120.529 120.400 -0.085 0.000 2.144 60 D HA -0.179 4.445 4.640 -0.028 0.000 0.199 60 D C 1.796 178.063 176.300 -0.056 0.000 0.984 60 D CA 0.901 54.864 54.000 -0.061 0.000 0.834 60 D CB -0.129 40.640 40.800 -0.052 0.000 0.955 60 D HN 0.293 nan 8.370 nan 0.000 0.465 61 I N 0.563 121.095 120.570 -0.063 0.000 2.385 61 I HA 0.085 4.238 4.170 -0.028 0.000 0.244 61 I C 1.219 177.301 176.117 -0.058 0.000 1.089 61 I CA 0.353 61.625 61.300 -0.047 0.000 1.410 61 I CB -0.507 37.477 38.000 -0.028 0.000 1.117 61 I HN -0.102 nan 8.210 nan 0.000 0.429 62 I N 0.859 121.386 120.570 -0.072 0.000 2.465 62 I HA 0.188 4.342 4.170 -0.028 0.000 0.291 62 I C 0.560 176.630 176.117 -0.079 0.000 1.014 62 I CA -0.386 60.866 61.300 -0.080 0.000 1.093 62 I CB 1.810 39.755 38.000 -0.091 0.000 1.267 62 I HN -0.004 nan 8.210 nan 0.000 0.431 63 S N 4.661 120.318 115.700 -0.073 0.000 2.589 63 S HA 0.250 4.703 4.470 -0.028 0.000 0.265 63 S C 1.037 175.599 174.600 -0.063 0.000 1.342 63 S CA -0.551 57.612 58.200 -0.062 0.000 1.005 63 S CB 0.753 63.922 63.200 -0.053 0.000 0.909 63 S HN 0.635 nan 8.310 nan 0.000 0.555 64 R N 1.154 121.625 120.500 -0.049 0.000 2.115 64 R HA 0.015 4.339 4.340 -0.028 0.000 0.230 64 R C 2.124 178.398 176.300 -0.042 0.000 1.111 64 R CA 1.268 57.344 56.100 -0.040 0.000 0.976 64 R CB -0.434 29.850 30.300 -0.026 0.000 0.870 64 R HN 0.650 nan 8.270 nan 0.000 0.445 65 K N 0.722 121.097 120.400 -0.042 0.000 2.002 65 K HA -0.122 4.181 4.320 -0.028 0.000 0.209 65 K C 1.977 178.525 176.600 -0.086 0.000 1.048 65 K CA 1.285 57.547 56.287 -0.043 0.000 0.930 65 K CB -0.031 32.450 32.500 -0.031 0.000 0.714 65 K HN 0.103 nan 8.250 nan 0.000 0.438 66 E N 0.898 121.038 120.200 -0.101 0.000 2.204 66 E HA -0.187 4.147 4.350 -0.028 0.000 0.194 66 E C 2.000 178.494 176.600 -0.176 0.000 0.989 66 E CA 0.873 57.184 56.400 -0.149 0.000 0.824 66 E CB 0.064 29.690 29.700 -0.124 0.000 0.756 66 E HN 0.348 nan 8.360 nan 0.000 0.477 67 Q N 0.395 120.119 119.800 -0.126 0.000 2.226 67 Q HA -0.118 4.206 4.340 -0.028 0.000 0.204 67 Q C 2.144 178.082 176.000 -0.104 0.000 0.975 67 Q CA 0.805 56.545 55.803 -0.106 0.000 0.866 67 Q CB 0.074 28.778 28.738 -0.057 0.000 0.915 67 Q HN 0.021 nan 8.270 nan 0.000 0.440 68 R N 0.522 120.958 120.500 -0.107 0.000 2.235 68 R HA -0.071 4.252 4.340 -0.028 0.000 0.213 68 R C 0.754 176.974 176.300 -0.134 0.000 1.059 68 R CA 0.865 56.920 56.100 -0.075 0.000 0.997 68 R CB 0.235 30.516 30.300 -0.032 0.000 0.884 68 R HN 0.142 nan 8.270 nan 0.000 0.462 69 K N 0.291 120.508 120.400 -0.306 0.000 2.417 69 K HA 0.131 4.434 4.320 -0.028 0.000 0.196 69 K C 0.161 176.662 176.600 -0.165 0.000 1.023 69 K CA 0.183 56.219 56.287 -0.417 0.000 1.122 69 K CB 0.379 32.430 32.500 -0.749 0.000 0.850 69 K HN 0.164 nan 8.250 nan 0.000 0.521 70 M N -0.788 118.727 119.600 -0.141 0.000 2.324 70 M HA 0.345 4.809 4.480 -0.028 0.000 0.288 70 M C -1.292 174.943 176.300 -0.109 0.000 1.097 70 M CA -0.989 54.226 55.300 -0.142 0.000 0.928 70 M CB 1.886 34.322 32.600 -0.274 0.000 1.648 70 M HN -0.222 nan 8.290 nan 0.000 0.460 71 D N 2.082 122.434 120.400 -0.080 0.000 2.362 71 D HA 0.399 5.022 4.640 -0.028 0.000 0.238 71 D C 1.305 177.521 176.300 -0.140 0.000 1.212 71 D CA 0.920 54.905 54.000 -0.026 0.000 0.902 71 D CB 1.416 42.309 40.800 0.155 0.000 1.180 71 D HN 0.744 nan 8.370 nan 0.000 0.445 72 A N 2.277 125.000 122.820 -0.163 0.000 1.986 72 A HA -0.181 4.122 4.320 -0.028 0.000 0.220 72 A C 1.950 179.162 177.584 -0.620 0.000 1.171 72 A CA 1.874 53.661 52.037 -0.417 0.000 0.640 72 A CB -1.148 17.552 19.000 -0.500 0.000 0.811 72 A HN 0.725 nan 8.150 nan 0.000 0.451 73 F N 0.027 119.716 119.950 -0.436 0.000 2.134 73 F HA -0.108 4.402 4.527 -0.029 0.000 0.299 73 F C 1.742 177.456 175.800 -0.143 0.000 1.097 73 F CA 1.488 59.313 58.000 -0.292 0.000 1.264 73 F CB -0.590 38.328 39.000 -0.137 0.000 1.001 73 F HN 0.148 nan 8.300 nan 0.000 0.479 74 I N 0.684 120.625 120.570 -1.048 0.000 2.252 74 I HA -0.248 3.906 4.170 -0.028 0.000 0.245 74 I C 2.573 178.493 176.117 -0.327 0.000 1.102 74 I CA 1.393 62.223 61.300 -0.783 0.000 1.385 74 I CB -0.680 36.893 38.000 -0.711 0.000 1.064 74 I HN 0.280 nan 8.210 nan 0.000 0.414 75 Q N -0.181 119.475 119.800 -0.240 0.000 2.050 75 Q HA -0.222 4.101 4.340 -0.028 0.000 0.202 75 Q C 2.283 178.407 176.000 0.206 0.000 0.980 75 Q CA 1.623 57.430 55.803 0.006 0.000 0.840 75 Q CB -0.255 28.550 28.738 0.111 0.000 0.898 75 Q HN 0.459 nan 8.270 nan 0.000 0.424 76 Y N 0.227 120.463 120.300 -0.106 0.000 2.128 76 Y HA -0.138 4.395 4.550 -0.028 0.000 0.284 76 Y C 2.544 178.433 175.900 -0.019 0.000 1.154 76 Y CA 1.127 59.153 58.100 -0.123 0.000 1.149 76 Y CB -1.327 37.020 38.460 -0.188 0.000 0.976 76 Y HN 0.178 nan 8.280 nan 0.000 0.505 77 G N 0.117 108.989 108.800 0.120 0.000 2.446 77 G HA2 -0.234 3.709 3.960 -0.028 0.000 0.217 77 G HA3 -0.234 3.709 3.960 -0.028 0.000 0.217 77 G C 1.858 176.798 174.900 0.066 0.000 1.168 77 G CA 1.248 46.389 45.100 0.069 0.000 0.771 77 G HN 0.394 nan 8.290 nan 0.000 0.551 78 I N 0.202 120.804 120.570 0.052 0.000 2.142 78 I HA -0.166 3.987 4.170 -0.028 0.000 0.240 78 I C 2.819 178.999 176.117 0.106 0.000 1.078 78 I CA 0.583 61.926 61.300 0.070 0.000 1.343 78 I CB -0.490 37.524 38.000 0.023 0.000 1.046 78 I HN 0.027 nan 8.210 nan 0.000 0.405 79 V N 1.271 121.271 119.914 0.143 0.000 2.252 79 V HA -0.366 3.737 4.120 -0.028 0.000 0.249 79 V C 2.734 178.895 176.094 0.112 0.000 1.056 79 V CA 2.283 64.674 62.300 0.151 0.000 1.022 79 V CB -1.109 30.875 31.823 0.268 0.000 0.641 79 V HN 0.542 nan 8.190 nan 0.000 0.445 80 A N 0.163 123.043 122.820 0.101 0.000 1.972 80 A HA -0.071 4.233 4.320 -0.028 0.000 0.219 80 A C 2.383 179.988 177.584 0.035 0.000 1.169 80 A CA 1.884 53.953 52.037 0.054 0.000 0.635 80 A CB -1.105 17.917 19.000 0.038 0.000 0.810 80 A HN 0.559 nan 8.150 nan 0.000 0.446 81 G N -0.546 108.282 108.800 0.048 0.000 2.402 81 G HA2 -0.085 3.858 3.960 -0.028 0.000 0.216 81 G HA3 -0.085 3.858 3.960 -0.028 0.000 0.216 81 G C 1.493 176.406 174.900 0.022 0.000 1.162 81 G CA 1.166 46.282 45.100 0.026 0.000 0.777 81 G HN 0.305 nan 8.290 nan 0.000 0.539 82 V N 0.612 120.584 119.914 0.096 0.000 2.343 82 V HA -0.265 3.838 4.120 -0.028 0.000 0.247 82 V C 2.897 179.033 176.094 0.070 0.000 1.051 82 V CA 2.198 64.584 62.300 0.142 0.000 1.036 82 V CB -0.657 31.267 31.823 0.169 0.000 0.654 82 V HN 0.425 nan 8.190 nan 0.000 0.451 83 Q N -0.197 119.632 119.800 0.049 0.000 2.061 83 Q HA -0.225 4.099 4.340 -0.028 0.000 0.204 83 Q C 2.435 178.438 176.000 0.004 0.000 0.984 83 Q CA 1.947 57.768 55.803 0.029 0.000 0.846 83 Q CB -0.423 28.330 28.738 0.025 0.000 0.902 83 Q HN 0.688 nan 8.270 nan 0.000 0.421 84 A N 0.466 123.273 122.820 -0.022 0.000 1.930 84 A HA -0.168 4.136 4.320 -0.028 0.000 0.217 84 A C 2.026 179.574 177.584 -0.060 0.000 1.175 84 A CA 1.158 53.168 52.037 -0.045 0.000 0.627 84 A CB -0.313 18.650 19.000 -0.062 0.000 0.815 84 A HN 0.227 nan 8.150 nan 0.000 0.443 85 M N -0.377 119.153 119.600 -0.117 0.000 2.086 85 M HA -0.175 4.288 4.480 -0.028 0.000 0.261 85 M C 2.277 178.538 176.300 -0.064 0.000 1.067 85 M CA 1.598 56.784 55.300 -0.189 0.000 1.116 85 M CB -1.572 30.726 32.600 -0.504 0.000 1.348 85 M HN 0.534 nan 8.290 nan 0.000 0.407 86 Q N -0.314 119.484 119.800 -0.004 0.000 2.050 86 Q HA -0.222 4.101 4.340 -0.028 0.000 0.202 86 Q C 1.792 177.812 176.000 0.033 0.000 0.980 86 Q CA 1.757 57.581 55.803 0.035 0.000 0.840 86 Q CB -0.254 28.516 28.738 0.053 0.000 0.898 86 Q HN 0.450 nan 8.270 nan 0.000 0.424 87 D N -0.016 120.405 120.400 0.035 0.000 2.149 87 D HA -0.160 4.464 4.640 -0.028 0.000 0.198 87 D C 2.022 178.365 176.300 0.072 0.000 0.990 87 D CA 1.664 55.702 54.000 0.064 0.000 0.839 87 D CB -0.065 40.784 40.800 0.082 0.000 0.948 87 D HN 0.243 nan 8.370 nan 0.000 0.460 88 S N -0.828 114.902 115.700 0.050 0.000 2.368 88 S HA 0.014 4.468 4.470 -0.028 0.000 0.225 88 S C 1.710 176.330 174.600 0.034 0.000 1.030 88 S CA 1.072 59.302 58.200 0.050 0.000 0.999 88 S CB -0.760 62.453 63.200 0.022 0.000 0.844 88 S HN 0.576 nan 8.310 nan 0.000 0.459 89 G N 0.901 109.715 108.800 0.024 0.000 2.417 89 G HA2 -0.142 3.802 3.960 -0.028 0.000 0.291 89 G HA3 -0.142 3.802 3.960 -0.028 0.000 0.291 89 G C -0.692 174.223 174.900 0.024 0.000 1.094 89 G CA 0.151 45.264 45.100 0.021 0.000 1.146 89 G HN 0.660 nan 8.290 nan 0.000 0.519 90 L N 0.559 121.797 121.223 0.025 0.000 2.349 90 L HA 0.544 4.867 4.340 -0.028 0.000 0.278 90 L C 0.216 177.113 176.870 0.046 0.000 0.996 90 L CA -0.622 54.240 54.840 0.037 0.000 0.825 90 L CB 1.210 43.286 42.059 0.029 0.000 1.243 90 L HN 0.332 nan 8.230 nan 0.000 0.412 91 E N 5.710 125.940 120.200 0.050 0.000 2.167 91 E HA 0.307 4.641 4.350 -0.028 0.000 0.284 91 E C -0.788 175.852 176.600 0.067 0.000 1.016 91 E CA -0.699 55.735 56.400 0.056 0.000 0.817 91 E CB 1.824 31.548 29.700 0.039 0.000 1.080 91 E HN 0.332 nan 8.360 nan 0.000 0.397 92 I N 3.688 124.307 120.570 0.083 0.000 2.301 92 I HA 0.080 4.234 4.170 -0.028 0.000 0.292 92 I C 0.851 177.007 176.117 0.066 0.000 1.046 92 I CA -0.159 61.191 61.300 0.084 0.000 1.282 92 I CB -0.034 38.037 38.000 0.119 0.000 1.409 92 I HN 0.415 nan 8.210 nan 0.000 0.484 93 T N 0.939 115.526 114.554 0.056 0.000 2.950 93 T HA 0.348 4.681 4.350 -0.028 0.000 0.288 93 T C 0.943 175.667 174.700 0.040 0.000 1.035 93 T CA -0.669 61.456 62.100 0.043 0.000 1.028 93 T CB 2.280 71.169 68.868 0.036 0.000 1.109 93 T HN 0.557 nan 8.240 nan 0.000 0.514 94 E N 0.409 120.628 120.200 0.032 0.000 2.160 94 E HA -0.196 4.137 4.350 -0.028 0.000 0.195 94 E C 1.679 178.296 176.600 0.029 0.000 0.991 94 E CA 1.612 58.029 56.400 0.028 0.000 0.810 94 E CB -0.140 29.573 29.700 0.022 0.000 0.742 94 E HN 0.815 nan 8.360 nan 0.000 0.466 95 E N -0.854 119.364 120.200 0.030 0.000 2.481 95 E HA -0.020 4.313 4.350 -0.028 0.000 0.195 95 E C 1.152 177.777 176.600 0.042 0.000 1.047 95 E CA 0.137 56.556 56.400 0.032 0.000 0.867 95 E CB 0.208 29.925 29.700 0.028 0.000 0.858 95 E HN 0.166 nan 8.360 nan 0.000 0.513 96 N N -0.336 118.393 118.700 0.048 0.000 2.499 96 N HA 0.092 4.816 4.740 -0.028 0.000 0.182 96 N C 1.472 177.008 175.510 0.045 0.000 1.034 96 N CA 0.871 53.957 53.050 0.059 0.000 0.882 96 N CB -0.037 38.493 38.487 0.073 0.000 1.125 96 N HN 0.098 nan 8.380 nan 0.000 0.436 97 A N 0.414 123.259 122.820 0.042 0.000 1.906 97 A HA -0.279 4.025 4.320 -0.028 0.000 0.222 97 A C 2.212 179.812 177.584 0.028 0.000 1.282 97 A CA 2.733 54.793 52.037 0.038 0.000 0.675 97 A CB -1.554 17.468 19.000 0.037 0.000 0.838 97 A HN 0.361 nan 8.150 nan 0.000 0.469 98 T N -0.805 113.764 114.554 0.026 0.000 2.869 98 T HA -0.138 4.196 4.350 -0.028 0.000 0.270 98 T C 1.631 176.340 174.700 0.015 0.000 1.082 98 T CA 1.578 63.690 62.100 0.021 0.000 1.123 98 T CB -0.239 68.643 68.868 0.022 0.000 0.856 98 T HN 0.420 nan 8.240 nan 0.000 0.499 99 R N -0.019 120.486 120.500 0.009 0.000 2.362 99 R HA 0.339 4.663 4.340 -0.028 0.000 0.227 99 R C 0.025 176.305 176.300 -0.034 0.000 0.905 99 R CA 0.066 56.160 56.100 -0.011 0.000 1.067 99 R CB 0.202 30.490 30.300 -0.019 0.000 1.078 99 R HN 0.394 nan 8.270 nan 0.000 0.516 100 I N -0.014 120.545 120.570 -0.018 0.000 2.406 100 I HA 0.467 4.621 4.170 -0.028 0.000 0.290 100 I C 0.644 176.757 176.117 -0.007 0.000 0.999 100 I CA -0.621 60.663 61.300 -0.026 0.000 1.124 100 I CB 2.132 40.120 38.000 -0.020 0.000 1.289 100 I HN -0.055 nan 8.210 nan 0.000 0.441 101 G N 3.719 112.512 108.800 -0.012 0.000 3.166 101 G HA2 0.926 4.869 3.960 -0.028 0.000 0.267 101 G HA3 0.926 4.869 3.960 -0.028 0.000 0.267 101 G C -1.777 173.121 174.900 -0.003 0.000 1.256 101 G CA -0.566 44.534 45.100 -0.000 0.000 0.859 101 G HN 0.793 nan 8.290 nan 0.000 0.590 102 A N -1.946 120.877 122.820 0.005 0.000 2.572 102 A HA 0.872 5.176 4.320 -0.028 0.000 0.295 102 A C -0.766 176.825 177.584 0.013 0.000 1.072 102 A CA 0.061 52.102 52.037 0.007 0.000 0.691 102 A CB 1.575 20.584 19.000 0.016 0.000 1.291 102 A HN 2.204 nan 8.150 nan 0.000 0.404 103 A N 1.807 124.636 122.820 0.016 0.000 3.127 103 A HA 0.624 4.927 4.320 -0.028 0.000 0.319 103 A C -0.909 176.695 177.584 0.033 0.000 1.104 103 A CA -0.035 52.017 52.037 0.025 0.000 0.802 103 A CB -0.386 18.629 19.000 0.025 0.000 1.193 103 A HN 0.656 nan 8.150 nan 0.000 0.479 104 I N 1.273 121.870 120.570 0.044 0.000 2.406 104 I HA 0.655 4.808 4.170 -0.028 0.000 0.290 104 I C 0.795 176.962 176.117 0.083 0.000 0.999 104 I CA -0.418 60.918 61.300 0.060 0.000 1.124 104 I CB 2.248 40.285 38.000 0.061 0.000 1.289 104 I HN 0.517 nan 8.210 nan 0.000 0.441 105 G N 2.864 111.719 108.800 0.093 0.000 3.140 105 G HA2 0.763 4.706 3.960 -0.028 0.000 0.271 105 G HA3 0.763 4.706 3.960 -0.028 0.000 0.271 105 G C -1.444 173.529 174.900 0.122 0.000 1.370 105 G CA -0.559 44.603 45.100 0.103 0.000 1.014 105 G HN 0.511 nan 8.290 nan 0.000 0.541 106 S N -2.715 113.031 115.700 0.076 0.000 2.543 106 S HA 0.527 4.980 4.470 -0.028 0.000 0.274 106 S C 0.844 175.422 174.600 -0.037 0.000 1.149 106 S CA 0.486 58.691 58.200 0.009 0.000 0.866 106 S CB 1.165 64.309 63.200 -0.093 0.000 1.111 106 S HN 1.295 nan 8.310 nan 0.000 0.457 107 G N 1.999 110.776 108.800 -0.038 0.000 2.396 107 G HA2 0.134 4.077 3.960 -0.028 0.000 0.214 107 G HA3 0.134 4.077 3.960 -0.028 0.000 0.214 107 G C 0.876 175.749 174.900 -0.045 0.000 1.166 107 G CA 0.708 45.806 45.100 -0.003 0.000 0.793 107 G HN 0.655 nan 8.290 nan 0.000 0.533 108 I N -0.584 119.914 120.570 -0.120 0.000 4.312 108 I HA 0.308 4.461 4.170 -0.028 0.000 0.324 108 I C 1.567 177.506 176.117 -0.297 0.000 1.298 108 I CA 0.534 61.744 61.300 -0.150 0.000 1.231 108 I CB 0.637 38.586 38.000 -0.086 0.000 1.152 108 I HN 0.370 nan 8.210 nan 0.000 0.421 109 G N 1.145 109.597 108.800 -0.581 0.000 2.598 109 G HA2 -0.255 3.688 3.960 -0.028 0.000 0.244 109 G HA3 -0.255 3.688 3.960 -0.028 0.000 0.244 109 G C 0.556 174.964 174.900 -0.820 0.000 1.302 109 G CA -0.296 44.127 45.100 -1.127 0.000 0.903 109 G HN 0.510 nan 8.290 nan 0.000 0.575 110 G N -0.232 108.326 108.800 -0.403 0.000 2.991 110 G HA2 0.409 4.353 3.960 -0.028 0.000 0.262 110 G HA3 0.409 4.353 3.960 -0.028 0.000 0.262 110 G C 1.387 176.283 174.900 -0.007 0.000 0.765 110 G CA 0.524 45.645 45.100 0.036 0.000 2.051 110 G HN 0.731 nan 8.290 nan 0.000 0.602 111 L N 0.882 122.076 121.223 -0.050 0.000 2.046 111 L HA -0.041 4.282 4.340 -0.028 0.000 0.208 111 L C 2.977 179.859 176.870 0.020 0.000 1.077 111 L CA 1.473 56.300 54.840 -0.022 0.000 0.747 111 L CB -0.289 41.747 42.059 -0.038 0.000 0.896 111 L HN 0.492 nan 8.230 nan 0.000 0.432 112 G N -0.123 108.695 108.800 0.031 0.000 2.491 112 G HA2 -0.301 3.643 3.960 -0.028 0.000 0.218 112 G HA3 -0.301 3.643 3.960 -0.028 0.000 0.218 112 G C 1.415 176.357 174.900 0.071 0.000 1.180 112 G CA 0.633 45.760 45.100 0.046 0.000 0.774 112 G HN 0.205 nan 8.290 nan 0.000 0.562 113 L N 0.394 121.671 121.223 0.090 0.000 2.217 113 L HA 0.250 4.573 4.340 -0.028 0.000 0.211 113 L C 2.693 179.686 176.870 0.204 0.000 1.107 113 L CA 0.697 55.615 54.840 0.130 0.000 0.783 113 L CB -0.315 41.814 42.059 0.117 0.000 0.919 113 L HN 0.235 nan 8.230 nan 0.000 0.442 114 I N -1.077 119.609 120.570 0.193 0.000 2.353 114 I HA -0.245 3.909 4.170 -0.028 0.000 0.248 114 I C 2.216 178.459 176.117 0.209 0.000 1.119 114 I CA 0.890 62.373 61.300 0.305 0.000 1.417 114 I CB -0.140 37.988 38.000 0.213 0.000 1.078 114 I HN 0.295 nan 8.210 nan 0.000 0.421 115 E N 0.577 120.851 120.200 0.123 0.000 2.051 115 E HA -0.284 4.049 4.350 -0.028 0.000 0.192 115 E C 2.057 178.722 176.600 0.110 0.000 0.991 115 E CA 1.346 57.803 56.400 0.095 0.000 0.799 115 E CB -0.135 29.584 29.700 0.033 0.000 0.748 115 E HN 0.458 nan 8.360 nan 0.000 0.449 116 E N 0.981 121.242 120.200 0.103 0.000 2.038 116 E HA -0.235 4.098 4.350 -0.028 0.000 0.195 116 E C 1.949 178.601 176.600 0.087 0.000 1.000 116 E CA 1.207 57.661 56.400 0.089 0.000 0.803 116 E CB 0.030 29.788 29.700 0.096 0.000 0.750 116 E HN 0.167 nan 8.360 nan 0.000 0.448 117 N N -0.348 118.429 118.700 0.127 0.000 2.166 117 N HA -0.193 4.530 4.740 -0.028 0.000 0.186 117 N C 1.866 177.378 175.510 0.003 0.000 1.019 117 N CA 1.352 54.446 53.050 0.073 0.000 0.856 117 N CB -0.460 38.104 38.487 0.129 0.000 0.993 117 N HN 0.326 nan 8.380 nan 0.000 0.426 118 H N 0.815 119.864 119.070 -0.035 0.000 2.357 118 H HA 0.007 4.547 4.556 -0.028 0.000 0.301 118 H C 1.761 177.064 175.328 -0.040 0.000 1.082 118 H CA 1.916 57.929 56.048 -0.059 0.000 1.342 118 H CB -0.221 29.519 29.762 -0.036 0.000 1.389 118 H HN 0.048 nan 8.280 nan 0.000 0.511 119 T N -0.549 113.995 114.554 -0.016 0.000 2.684 119 T HA -0.192 4.142 4.350 -0.028 0.000 0.267 119 T C 2.285 176.930 174.700 -0.092 0.000 1.036 119 T CA 1.586 63.652 62.100 -0.057 0.000 1.148 119 T CB -0.414 68.458 68.868 0.007 0.000 0.863 119 T HN 0.332 nan 8.240 nan 0.000 0.436 120 S N 1.580 117.243 115.700 -0.062 0.000 2.359 120 S HA -0.116 4.338 4.470 -0.028 0.000 0.222 120 S C 1.997 176.532 174.600 -0.109 0.000 1.038 120 S CA 1.266 59.429 58.200 -0.063 0.000 1.051 120 S CB -0.719 62.461 63.200 -0.033 0.000 0.944 120 S HN 0.370 nan 8.310 nan 0.000 0.433 121 L N 1.327 122.454 121.223 -0.161 0.000 2.013 121 L HA -0.097 4.226 4.340 -0.028 0.000 0.212 121 L C 2.257 178.998 176.870 -0.215 0.000 1.073 121 L CA 1.849 56.572 54.840 -0.195 0.000 0.753 121 L CB -0.484 41.429 42.059 -0.244 0.000 0.890 121 L HN 0.303 nan 8.230 nan 0.000 0.432 122 M N -0.732 118.691 119.600 -0.295 0.000 2.159 122 M HA -0.216 4.247 4.480 -0.028 0.000 0.263 122 M C 1.650 177.874 176.300 -0.126 0.000 1.063 122 M CA 2.203 57.365 55.300 -0.230 0.000 1.110 122 M CB -0.319 32.132 32.600 -0.249 0.000 1.374 122 M HN 0.470 nan 8.290 nan 0.000 0.411 123 N N -1.564 117.074 118.700 -0.103 0.000 2.373 123 N HA 0.060 4.783 4.740 -0.028 0.000 0.181 123 N C 1.172 176.649 175.510 -0.055 0.000 1.082 123 N CA 0.445 53.457 53.050 -0.064 0.000 0.885 123 N CB 0.432 38.891 38.487 -0.047 0.000 0.977 123 N HN 0.346 nan 8.380 nan 0.000 0.462 124 G N -0.426 108.334 108.800 -0.066 0.000 3.040 124 G HA2 0.474 4.418 3.960 -0.028 0.000 0.214 124 G HA3 0.474 4.418 3.960 -0.028 0.000 0.214 124 G C 0.452 175.318 174.900 -0.056 0.000 1.093 124 G CA 0.173 45.242 45.100 -0.052 0.000 0.931 124 G HN 0.413 nan 8.290 nan 0.000 0.632 125 G N 0.554 109.310 108.800 -0.073 0.000 2.757 125 G HA2 -0.052 3.892 3.960 -0.028 0.000 0.638 125 G HA3 -0.052 3.892 3.960 -0.028 0.000 0.638 125 G C -1.501 173.354 174.900 -0.075 0.000 1.344 125 G CA -0.097 44.962 45.100 -0.069 0.000 0.855 125 G HN 0.097 nan 8.290 nan 0.000 0.537 126 P HA -0.003 nan 4.420 nan 0.000 0.229 126 P C 1.518 178.781 177.300 -0.063 0.000 1.160 126 P CA 0.776 63.832 63.100 -0.074 0.000 0.777 126 P CB 0.064 31.726 31.700 -0.064 0.000 0.814 127 R N 0.315 120.785 120.500 -0.050 0.000 2.235 127 R HA 0.045 4.368 4.340 -0.028 0.000 0.213 127 R C 1.766 178.043 176.300 -0.039 0.000 1.059 127 R CA 0.718 56.793 56.100 -0.041 0.000 0.997 127 R CB -0.078 30.202 30.300 -0.033 0.000 0.884 127 R HN 0.297 nan 8.270 nan 0.000 0.462 128 K N 0.486 120.860 120.400 -0.043 0.000 2.404 128 K HA 0.170 4.473 4.320 -0.028 0.000 0.194 128 K C 0.459 177.039 176.600 -0.033 0.000 1.023 128 K CA 0.126 56.392 56.287 -0.034 0.000 1.094 128 K CB 0.378 32.857 32.500 -0.035 0.000 0.841 128 K HN 0.113 nan 8.250 nan 0.000 0.523 129 I N 2.537 123.075 120.570 -0.053 0.000 2.517 129 I HA -0.082 4.071 4.170 -0.028 0.000 0.285 129 I C 0.893 177.002 176.117 -0.013 0.000 1.106 129 I CA -0.073 61.194 61.300 -0.056 0.000 1.402 129 I CB 0.675 38.605 38.000 -0.118 0.000 1.399 129 I HN 0.014 nan 8.210 nan 0.000 0.535 130 S N 9.338 125.064 115.700 0.043 0.000 2.558 130 S HA 0.075 4.529 4.470 -0.028 0.000 0.293 130 S C -0.953 173.654 174.600 0.012 0.000 1.292 130 S CA -0.962 57.274 58.200 0.061 0.000 1.063 130 S CB 0.679 63.980 63.200 0.169 0.000 0.831 130 S HN 0.505 nan 8.310 nan 0.000 0.499 131 P HA -0.019 nan 4.420 nan 0.000 0.225 131 P C 0.442 177.530 177.300 -0.353 0.000 1.148 131 P CA 1.046 63.958 63.100 -0.314 0.000 0.779 131 P CB -0.129 31.258 31.700 -0.522 0.000 0.780 132 F N -2.221 117.790 119.950 0.103 0.000 2.692 132 F HA 0.191 4.701 4.527 -0.028 0.000 0.303 132 F C 1.947 177.814 175.800 0.111 0.000 1.114 132 F CA -0.845 57.209 58.000 0.089 0.000 1.361 132 F CB -1.197 37.843 39.000 0.067 0.000 1.063 132 F HN -0.214 nan 8.300 nan 0.000 0.550 133 F N 1.092 121.120 119.950 0.130 0.000 2.024 133 F HA -0.354 4.157 4.527 -0.027 0.000 0.296 133 F C 2.171 178.039 175.800 0.114 0.000 1.137 133 F CA 2.113 60.177 58.000 0.106 0.000 1.200 133 F CB -0.794 38.243 39.000 0.060 0.000 0.954 133 F HN -0.152 nan 8.300 nan 0.000 0.497 134 V N 1.278 121.113 119.914 -0.131 0.000 2.219 134 V HA -0.266 3.838 4.120 -0.028 0.000 0.248 134 V C -0.297 175.716 176.094 -0.135 0.000 1.053 134 V CA 2.783 64.946 62.300 -0.227 0.000 1.009 134 V CB -2.222 29.609 31.823 0.012 0.000 0.636 134 V HN 0.270 nan 8.190 nan 0.000 0.445 135 P HA -0.092 nan 4.420 nan 0.000 0.225 135 P C 1.772 179.105 177.300 0.055 0.000 1.148 135 P CA 1.824 64.950 63.100 0.044 0.000 0.779 135 P CB -0.170 31.597 31.700 0.112 0.000 0.780 136 S N -2.258 113.465 115.700 0.038 0.000 2.501 136 S HA -0.014 4.439 4.470 -0.028 0.000 0.220 136 S C 1.639 176.260 174.600 0.035 0.000 0.997 136 S CA 1.150 59.369 58.200 0.033 0.000 0.919 136 S CB -1.321 61.917 63.200 0.064 0.000 0.778 136 S HN 0.255 nan 8.310 nan 0.000 0.523 137 T N 0.590 115.118 114.554 -0.043 0.000 2.999 137 T HA 0.378 4.712 4.350 -0.028 0.000 0.247 137 T C 0.864 175.622 174.700 0.097 0.000 1.012 137 T CA -0.142 61.962 62.100 0.006 0.000 1.048 137 T CB -0.842 67.854 68.868 -0.287 0.000 1.020 137 T HN 0.591 nan 8.240 nan 0.000 0.478 138 I N 1.080 121.668 120.570 0.029 0.000 2.634 138 I HA 0.334 4.487 4.170 -0.028 0.000 0.284 138 I C 1.571 177.808 176.117 0.200 0.000 1.124 138 I CA -0.880 60.451 61.300 0.052 0.000 1.417 138 I CB 0.772 38.772 38.000 -0.000 0.000 1.396 138 I HN -0.207 nan 8.210 nan 0.000 0.571 139 V N 4.722 124.718 119.914 0.135 0.000 2.380 139 V HA -0.304 3.799 4.120 -0.028 0.000 0.251 139 V C 2.318 178.539 176.094 0.212 0.000 1.063 139 V CA 2.565 64.972 62.300 0.179 0.000 1.055 139 V CB -1.263 30.585 31.823 0.042 0.000 0.657 139 V HN 1.065 nan 8.190 nan 0.000 0.455 140 N N -0.854 117.918 118.700 0.120 0.000 2.461 140 N HA -0.081 4.642 4.740 -0.028 0.000 0.188 140 N C 1.349 176.897 175.510 0.063 0.000 1.134 140 N CA 0.472 53.571 53.050 0.082 0.000 0.878 140 N CB -0.014 38.498 38.487 0.041 0.000 0.972 140 N HN 0.302 nan 8.380 nan 0.000 0.456 141 M N 0.423 120.070 119.600 0.079 0.000 2.562 141 M HA 0.058 4.522 4.480 -0.028 0.000 0.257 141 M C 1.726 178.057 176.300 0.053 0.000 1.099 141 M CA 0.205 55.520 55.300 0.025 0.000 1.099 141 M CB -0.516 32.106 32.600 0.036 0.000 1.427 141 M HN -0.018 nan 8.290 nan 0.000 0.489 142 V N 0.093 120.025 119.914 0.031 0.000 2.379 142 V HA -0.152 3.952 4.120 -0.028 0.000 0.245 142 V C 2.602 178.734 176.094 0.063 0.000 1.044 142 V CA 1.704 64.014 62.300 0.016 0.000 1.036 142 V CB -1.273 30.549 31.823 -0.001 0.000 0.664 142 V HN 0.455 nan 8.190 nan 0.000 0.453 143 A N 0.571 123.424 122.820 0.055 0.000 1.968 143 A HA 0.025 4.329 4.320 -0.028 0.000 0.217 143 A C 2.382 179.981 177.584 0.026 0.000 1.169 143 A CA 1.605 53.669 52.037 0.045 0.000 0.638 143 A CB -1.067 17.956 19.000 0.038 0.000 0.812 143 A HN 0.501 nan 8.150 nan 0.000 0.446 144 G N -0.857 107.937 108.800 -0.011 0.000 2.459 144 G HA2 -0.264 3.679 3.960 -0.028 0.000 0.217 144 G HA3 -0.264 3.679 3.960 -0.028 0.000 0.217 144 G C 1.413 176.247 174.900 -0.110 0.000 1.183 144 G CA 1.344 46.394 45.100 -0.084 0.000 0.776 144 G HN 0.707 nan 8.290 nan 0.000 0.552 145 H N -0.233 118.831 119.070 -0.010 0.000 2.353 145 H HA 0.126 4.665 4.556 -0.028 0.000 0.300 145 H C 2.661 178.003 175.328 0.024 0.000 1.090 145 H CA 1.061 57.101 56.048 -0.013 0.000 1.327 145 H CB -0.028 29.708 29.762 -0.043 0.000 1.383 145 H HN 0.218 nan 8.280 nan 0.000 0.508 146 L N 0.033 121.357 121.223 0.168 0.000 2.056 146 L HA -0.167 4.156 4.340 -0.028 0.000 0.207 146 L C 2.713 179.699 176.870 0.194 0.000 1.078 146 L CA 1.577 56.536 54.840 0.198 0.000 0.749 146 L CB -0.593 41.559 42.059 0.156 0.000 0.901 146 L HN 0.524 nan 8.230 nan 0.000 0.433 147 T N -1.417 113.203 114.554 0.110 0.000 2.652 147 T HA -0.231 4.103 4.350 -0.028 0.000 0.267 147 T C 1.741 176.488 174.700 0.078 0.000 1.039 147 T CA 1.493 63.645 62.100 0.086 0.000 1.153 147 T CB -0.729 68.162 68.868 0.040 0.000 0.863 147 T HN 0.203 nan 8.240 nan 0.000 0.428 148 I N 1.105 121.701 120.570 0.043 0.000 2.127 148 I HA -0.176 3.977 4.170 -0.028 0.000 0.241 148 I C 2.997 179.121 176.117 0.012 0.000 1.075 148 I CA 1.767 63.079 61.300 0.019 0.000 1.334 148 I CB -0.518 37.480 38.000 -0.003 0.000 1.040 148 I HN 0.188 nan 8.210 nan 0.000 0.405 149 M N -0.718 118.889 119.600 0.011 0.000 2.082 149 M HA -0.262 4.202 4.480 -0.028 0.000 0.258 149 M C 1.896 178.037 176.300 -0.266 0.000 1.069 149 M CA 2.219 57.446 55.300 -0.121 0.000 1.102 149 M CB -0.387 32.142 32.600 -0.117 0.000 1.336 149 M HN 0.218 nan 8.290 nan 0.000 0.404 150 Y N -0.885 119.426 120.300 0.019 0.000 2.458 150 Y HA 0.295 4.829 4.550 -0.027 0.000 0.256 150 Y C 1.400 177.308 175.900 0.014 0.000 1.159 150 Y CA 0.306 58.416 58.100 0.017 0.000 1.261 150 Y CB 0.299 38.770 38.460 0.018 0.000 1.119 150 Y HN 0.419 nan 8.280 nan 0.000 0.524 151 G N 1.342 110.208 108.800 0.111 0.000 2.246 151 G HA2 -0.287 3.656 3.960 -0.028 0.000 0.273 151 G HA3 -0.287 3.656 3.960 -0.028 0.000 0.273 151 G C -0.269 174.680 174.900 0.081 0.000 1.055 151 G CA -0.141 45.004 45.100 0.074 0.000 0.851 151 G HN 0.282 nan 8.290 nan 0.000 0.500 152 L N -0.238 121.040 121.223 0.092 0.000 2.315 152 L HA 0.393 4.717 4.340 -0.028 0.000 0.283 152 L C 1.678 178.572 176.870 0.040 0.000 1.089 152 L CA -0.509 54.369 54.840 0.064 0.000 0.833 152 L CB 0.641 42.736 42.059 0.061 0.000 1.170 152 L HN 0.192 nan 8.230 nan 0.000 0.442 153 R N 2.261 122.780 120.500 0.031 0.000 2.397 153 R HA 0.199 4.523 4.340 -0.028 0.000 0.241 153 R C 0.880 177.191 176.300 0.018 0.000 0.914 153 R CA -0.085 56.029 56.100 0.023 0.000 1.071 153 R CB 0.714 31.027 30.300 0.023 0.000 1.116 153 R HN 0.759 nan 8.270 nan 0.000 0.524 154 G N 2.404 111.213 108.800 0.016 0.000 2.535 154 G HA2 0.265 4.208 3.960 -0.028 0.000 0.282 154 G HA3 0.265 4.208 3.960 -0.028 0.000 0.282 154 G C -2.341 172.565 174.900 0.010 0.000 1.350 154 G CA -0.960 44.146 45.100 0.011 0.000 1.039 154 G HN -0.100 nan 8.290 nan 0.000 0.509 155 P HA 0.182 nan 4.420 nan 0.000 0.265 155 P C -0.540 176.763 177.300 0.005 0.000 1.187 155 P CA 0.221 63.324 63.100 0.005 0.000 0.766 155 P CB 1.188 32.891 31.700 0.005 0.000 0.820 156 S N 2.713 118.415 115.700 0.003 0.000 2.774 156 S HA 0.671 5.124 4.470 -0.028 0.000 0.297 156 S C -0.433 174.170 174.600 0.004 0.000 1.143 156 S CA -0.685 57.519 58.200 0.006 0.000 1.090 156 S CB -0.602 62.602 63.200 0.007 0.000 1.019 156 S HN 0.353 nan 8.310 nan 0.000 0.482 157 I N 1.063 121.637 120.570 0.007 0.000 3.108 157 I HA 0.843 4.996 4.170 -0.028 0.000 0.312 157 I C -0.665 175.464 176.117 0.020 0.000 1.095 157 I CA -0.894 60.408 61.300 0.005 0.000 1.000 157 I CB 2.472 40.466 38.000 -0.010 0.000 1.229 157 I HN 0.351 nan 8.210 nan 0.000 0.454 158 S N 3.399 119.112 115.700 0.021 0.000 2.776 158 S HA 0.588 5.042 4.470 -0.028 0.000 0.284 158 S C -0.604 174.018 174.600 0.037 0.000 1.160 158 S CA -0.393 57.831 58.200 0.041 0.000 1.051 158 S CB 0.991 64.223 63.200 0.053 0.000 1.037 158 S HN 0.447 nan 8.310 nan 0.000 0.485 159 I N 2.630 123.233 120.570 0.055 0.000 2.353 159 I HA 0.568 4.721 4.170 -0.028 0.000 0.293 159 I C 0.282 176.451 176.117 0.087 0.000 0.992 159 I CA -0.576 60.765 61.300 0.068 0.000 1.268 159 I CB 1.400 39.465 38.000 0.107 0.000 1.387 159 I HN 0.682 nan 8.210 nan 0.000 0.478 160 A N 4.020 126.886 122.820 0.076 0.000 2.644 160 A HA 0.528 4.831 4.320 -0.028 0.000 0.343 160 A C 0.192 177.834 177.584 0.098 0.000 1.324 160 A CA -0.426 51.653 52.037 0.070 0.000 0.846 160 A CB -0.133 18.889 19.000 0.036 0.000 1.128 160 A HN 0.747 nan 8.150 nan 0.000 0.484 161 T N -0.581 114.053 114.554 0.133 0.000 3.416 161 T HA 0.593 4.926 4.350 -0.028 0.000 0.245 161 T C 0.882 175.659 174.700 0.128 0.000 1.081 161 T CA 0.532 62.729 62.100 0.161 0.000 1.190 161 T CB -0.267 68.780 68.868 0.299 0.000 1.068 161 T HN 2.170 nan 8.240 nan 0.000 0.580 162 A N 0.958 123.858 122.820 0.133 0.000 5.395 162 A HA -0.326 3.977 4.320 -0.028 0.000 0.324 162 A C 2.024 179.685 177.584 0.128 0.000 1.813 162 A CA 1.488 53.635 52.037 0.182 0.000 0.714 162 A CB -1.993 17.205 19.000 0.330 0.000 1.374 162 A HN 1.107 nan 8.150 nan 0.000 0.390 163 C N -0.652 118.733 119.300 0.142 0.000 2.430 163 C HA 0.149 4.592 4.460 -0.028 0.000 0.288 163 C C 2.380 177.378 174.990 0.014 0.000 1.448 163 C CA 1.430 60.524 59.018 0.127 0.000 1.784 163 C CB -1.849 25.995 27.740 0.173 0.000 1.776 163 C HN 0.786 nan 8.230 nan 0.000 0.547 164 T N 0.019 114.528 114.554 -0.074 0.000 3.069 164 T HA 0.019 4.353 4.350 -0.028 0.000 0.252 164 T C 1.789 176.368 174.700 -0.201 0.000 1.053 164 T CA 0.474 62.428 62.100 -0.243 0.000 0.964 164 T CB -0.047 68.554 68.868 -0.445 0.000 1.005 164 T HN 0.520 nan 8.240 nan 0.000 0.532 165 S N 1.895 117.579 115.700 -0.027 0.000 2.369 165 S HA -0.156 4.297 4.470 -0.028 0.000 0.225 165 S C 2.507 177.135 174.600 0.046 0.000 1.043 165 S CA 1.704 59.935 58.200 0.053 0.000 1.074 165 S CB -0.942 62.294 63.200 0.060 0.000 0.962 165 S HN 0.672 nan 8.310 nan 0.000 0.433 166 G N 0.869 109.677 108.800 0.013 0.000 2.440 166 G HA2 -0.186 3.757 3.960 -0.028 0.000 0.218 166 G HA3 -0.186 3.757 3.960 -0.028 0.000 0.218 166 G C 1.459 176.356 174.900 -0.005 0.000 1.154 166 G CA 1.153 46.256 45.100 0.005 0.000 0.767 166 G HN 0.439 nan 8.290 nan 0.000 0.552 167 V N 0.157 120.052 119.914 -0.031 0.000 2.453 167 V HA -0.107 3.996 4.120 -0.028 0.000 0.247 167 V C 2.551 178.671 176.094 0.044 0.000 1.048 167 V CA 1.697 63.985 62.300 -0.020 0.000 1.049 167 V CB -0.511 31.287 31.823 -0.041 0.000 0.672 167 V HN 0.388 nan 8.190 nan 0.000 0.457 168 H N 0.185 119.316 119.070 0.101 0.000 2.357 168 H HA -0.025 4.515 4.556 -0.027 0.000 0.301 168 H C 2.366 177.754 175.328 0.099 0.000 1.082 168 H CA 1.210 57.383 56.048 0.210 0.000 1.342 168 H CB -0.358 29.560 29.762 0.260 0.000 1.389 168 H HN 0.396 nan 8.280 nan 0.000 0.511 169 N N 0.544 119.346 118.700 0.170 0.000 2.106 169 N HA -0.099 4.624 4.740 -0.028 0.000 0.188 169 N C 2.171 177.673 175.510 -0.013 0.000 1.029 169 N CA 0.922 54.023 53.050 0.086 0.000 0.848 169 N CB -0.139 38.388 38.487 0.066 0.000 1.007 169 N HN 0.282 nan 8.380 nan 0.000 0.423 170 I N 0.915 121.444 120.570 -0.069 0.000 2.163 170 I HA -0.197 3.956 4.170 -0.028 0.000 0.243 170 I C 2.508 178.448 176.117 -0.295 0.000 1.085 170 I CA 1.396 62.622 61.300 -0.123 0.000 1.347 170 I CB -0.635 37.322 38.000 -0.071 0.000 1.044 170 I HN 0.160 nan 8.210 nan 0.000 0.408 171 G N -0.489 107.928 108.800 -0.638 0.000 2.408 171 G HA2 -0.212 3.731 3.960 -0.028 0.000 0.217 171 G HA3 -0.212 3.731 3.960 -0.028 0.000 0.217 171 G C 1.537 175.932 174.900 -0.842 0.000 1.150 171 G CA 0.551 44.864 45.100 -1.311 0.000 0.776 171 G HN 0.399 nan 8.290 nan 0.000 0.542 172 H N 0.352 119.213 119.070 -0.348 0.000 2.502 172 H HA 0.182 4.720 4.556 -0.029 0.000 0.283 172 H C 2.827 178.110 175.328 -0.074 0.000 1.015 172 H CA 0.792 56.785 56.048 -0.092 0.000 1.298 172 H CB 0.064 29.823 29.762 -0.006 0.000 1.411 172 H HN 0.398 nan 8.280 nan 0.000 0.556 173 A N 1.064 123.874 122.820 -0.015 0.000 1.930 173 A HA -0.053 4.250 4.320 -0.028 0.000 0.217 173 A C 2.648 180.216 177.584 -0.028 0.000 1.175 173 A CA 1.433 53.462 52.037 -0.014 0.000 0.627 173 A CB -0.567 18.417 19.000 -0.026 0.000 0.815 173 A HN 0.396 nan 8.150 nan 0.000 0.443 174 A N -0.457 122.314 122.820 -0.082 0.000 1.898 174 A HA -0.098 4.206 4.320 -0.028 0.000 0.216 174 A C 2.225 179.799 177.584 -0.016 0.000 1.181 174 A CA 1.232 53.231 52.037 -0.063 0.000 0.620 174 A CB -0.396 18.532 19.000 -0.119 0.000 0.819 174 A HN 0.389 nan 8.150 nan 0.000 0.442 175 R N -0.137 120.351 120.500 -0.019 0.000 2.073 175 R HA -0.072 4.251 4.340 -0.028 0.000 0.234 175 R C 2.036 178.397 176.300 0.102 0.000 1.134 175 R CA 1.492 57.628 56.100 0.061 0.000 0.952 175 R CB -0.992 29.363 30.300 0.092 0.000 0.850 175 R HN 0.638 nan 8.270 nan 0.000 0.433 176 I N 0.794 121.412 120.570 0.079 0.000 2.118 176 I HA -0.327 3.826 4.170 -0.028 0.000 0.241 176 I C 2.472 178.651 176.117 0.103 0.000 1.070 176 I CA 1.522 62.869 61.300 0.079 0.000 1.327 176 I CB -0.383 37.643 38.000 0.044 0.000 1.034 176 I HN 0.070 nan 8.210 nan 0.000 0.405 177 I N 0.692 121.298 120.570 0.061 0.000 2.163 177 I HA -0.321 3.833 4.170 -0.028 0.000 0.243 177 I C 2.742 178.901 176.117 0.070 0.000 1.085 177 I CA 1.516 62.845 61.300 0.048 0.000 1.347 177 I CB -0.471 37.541 38.000 0.020 0.000 1.044 177 I HN 0.225 nan 8.210 nan 0.000 0.408 178 A N -0.475 122.392 122.820 0.078 0.000 2.019 178 A HA -0.268 4.036 4.320 -0.028 0.000 0.219 178 A C 2.214 179.859 177.584 0.101 0.000 1.164 178 A CA 1.324 53.407 52.037 0.077 0.000 0.644 178 A CB -0.861 18.180 19.000 0.069 0.000 0.805 178 A HN 0.555 nan 8.150 nan 0.000 0.449 179 Y N -0.512 119.800 120.300 0.020 0.000 2.395 179 Y HA 0.239 4.793 4.550 0.008 0.000 0.293 179 Y C 1.710 177.620 175.900 0.017 0.000 1.123 179 Y CA 1.322 59.435 58.100 0.021 0.000 1.227 179 Y CB 0.179 38.655 38.460 0.027 0.000 1.012 179 Y HN 0.455 nan 8.280 nan 0.000 0.552 180 G N -0.724 108.154 108.800 0.129 0.000 2.192 180 G HA2 -0.233 3.711 3.960 -0.028 0.000 0.193 180 G HA3 -0.233 3.711 3.960 -0.028 0.000 0.193 180 G C 0.738 175.706 174.900 0.114 0.000 0.999 180 G CA 0.340 45.477 45.100 0.062 0.000 0.659 180 G HN 0.369 nan 8.290 nan 0.000 0.503 181 D N 0.618 121.127 120.400 0.183 0.000 2.277 181 D HA 0.427 5.050 4.640 -0.028 0.000 0.208 181 D C 1.380 177.717 176.300 0.061 0.000 0.962 181 D CA 1.649 55.726 54.000 0.128 0.000 0.865 181 D CB 0.415 41.285 40.800 0.116 0.000 0.939 181 D HN 0.998 nan 8.370 nan 0.000 0.510 182 A N -0.305 122.541 122.820 0.044 0.000 2.609 182 A HA 0.448 4.751 4.320 -0.028 0.000 0.291 182 A C -0.332 177.234 177.584 -0.030 0.000 1.096 182 A CA -0.616 51.422 52.037 0.001 0.000 0.684 182 A CB 1.370 20.368 19.000 -0.003 0.000 1.282 182 A HN -0.245 nan 8.150 nan 0.000 0.412 183 D N -0.710 119.633 120.400 -0.095 0.000 2.525 183 D HA 0.232 4.856 4.640 -0.028 0.000 0.248 183 D C 0.159 176.324 176.300 -0.225 0.000 1.000 183 D CA 1.221 55.105 54.000 -0.193 0.000 0.923 183 D CB 0.690 41.274 40.800 -0.359 0.000 1.101 183 D HN 0.252 nan 8.370 nan 0.000 0.493 184 V N 2.118 121.914 119.914 -0.196 0.000 2.680 184 V HA 0.467 4.570 4.120 -0.028 0.000 0.309 184 V C -0.371 175.682 176.094 -0.068 0.000 1.052 184 V CA -0.546 61.676 62.300 -0.130 0.000 0.908 184 V CB 2.412 34.157 31.823 -0.129 0.000 1.001 184 V HN 0.006 nan 8.190 nan 0.000 0.431 185 M N 3.823 123.396 119.600 -0.045 0.000 2.326 185 M HA 0.464 4.928 4.480 -0.028 0.000 0.292 185 M C -0.916 175.365 176.300 -0.032 0.000 1.081 185 M CA -0.565 54.717 55.300 -0.031 0.000 0.919 185 M CB 1.918 34.507 32.600 -0.018 0.000 1.634 185 M HN 0.355 nan 8.290 nan 0.000 0.451 186 V N 2.556 122.448 119.914 -0.036 0.000 2.455 186 V HA 0.770 4.874 4.120 -0.028 0.000 0.273 186 V C 0.426 176.508 176.094 -0.020 0.000 1.045 186 V CA -0.498 61.779 62.300 -0.039 0.000 0.976 186 V CB 0.501 32.291 31.823 -0.054 0.000 0.993 186 V HN 0.943 nan 8.190 nan 0.000 0.475 187 A N 3.625 126.433 122.820 -0.020 0.000 2.469 187 A HA 1.077 5.381 4.320 -0.028 0.000 0.299 187 A C 0.159 177.737 177.584 -0.011 0.000 1.098 187 A CA -0.025 52.006 52.037 -0.010 0.000 0.737 187 A CB 2.120 21.111 19.000 -0.016 0.000 1.312 187 A HN 1.697 nan 8.150 nan 0.000 0.414 188 G N -1.251 107.551 108.800 0.003 0.000 2.350 188 G HA2 0.608 4.552 3.960 -0.028 0.000 0.276 188 G HA3 0.608 4.552 3.960 -0.028 0.000 0.276 188 G C -0.366 174.553 174.900 0.031 0.000 1.313 188 G CA 0.296 45.398 45.100 0.003 0.000 0.903 188 G HN 2.053 nan 8.290 nan 0.000 0.490 189 G N -1.484 107.338 108.800 0.037 0.000 2.690 189 G HA2 1.004 4.948 3.960 -0.028 0.000 0.291 189 G HA3 1.004 4.948 3.960 -0.028 0.000 0.291 189 G C -0.864 174.093 174.900 0.096 0.000 1.403 189 G CA 0.422 45.564 45.100 0.070 0.000 0.864 189 G HN 2.079 nan 8.290 nan 0.000 0.480 190 A N 0.099 123.014 122.820 0.159 0.000 2.486 190 A HA 0.896 5.199 4.320 -0.028 0.000 0.300 190 A C -1.067 176.666 177.584 0.248 0.000 1.048 190 A CA -0.533 51.637 52.037 0.222 0.000 0.696 190 A CB 2.393 21.549 19.000 0.260 0.000 1.278 190 A HN 0.823 nan 8.150 nan 0.000 0.405 191 E N 0.520 120.851 120.200 0.219 0.000 2.372 191 E HA 0.625 4.958 4.350 -0.028 0.000 0.279 191 E C -1.393 175.305 176.600 0.163 0.000 0.946 191 E CA -0.475 56.001 56.400 0.127 0.000 0.769 191 E CB 1.579 31.308 29.700 0.049 0.000 1.230 191 E HN 0.352 nan 8.360 nan 0.000 0.442 192 K N 2.885 123.332 120.400 0.079 0.000 2.987 192 K HA 0.438 4.742 4.320 -0.028 0.000 0.224 192 K C -1.349 175.277 176.600 0.043 0.000 1.209 192 K CA 0.042 56.363 56.287 0.056 0.000 0.971 192 K CB 0.863 33.283 32.500 -0.133 0.000 1.252 192 K HN 0.500 nan 8.250 nan 0.000 0.580 193 A N 0.926 123.793 122.820 0.079 0.000 2.460 193 A HA 0.096 4.399 4.320 -0.028 0.000 0.258 193 A C 0.481 178.157 177.584 0.153 0.000 1.300 193 A CA -0.058 52.038 52.037 0.099 0.000 0.913 193 A CB -0.032 19.047 19.000 0.132 0.000 1.031 193 A HN 0.357 nan 8.150 nan 0.000 0.512 194 S N 1.100 116.907 115.700 0.179 0.000 4.120 194 S HA 0.383 4.836 4.470 -0.028 0.000 0.196 194 S C 0.324 175.153 174.600 0.381 0.000 1.447 194 S CA 0.190 58.548 58.200 0.263 0.000 0.939 194 S CB -0.939 62.426 63.200 0.274 0.000 1.496 194 S HN 0.618 nan 8.310 nan 0.000 0.460 195 T N -1.744 112.927 114.554 0.196 0.000 2.907 195 T HA 0.613 4.946 4.350 -0.028 0.000 0.290 195 T C -2.457 172.028 174.700 -0.358 0.000 1.066 195 T CA -2.158 59.923 62.100 -0.031 0.000 1.012 195 T CB 1.319 70.163 68.868 -0.041 0.000 1.184 195 T HN -0.053 nan 8.240 nan 0.000 0.522 196 P HA -0.105 nan 4.420 nan 0.000 0.216 196 P C 1.586 178.817 177.300 -0.115 0.000 1.157 196 P CA 0.638 63.330 63.100 -0.681 0.000 0.880 196 P CB -0.016 31.347 31.700 -0.561 0.000 0.791 197 L N -0.903 120.254 121.223 -0.111 0.000 2.141 197 L HA 0.021 4.344 4.340 -0.028 0.000 0.209 197 L C 2.323 179.172 176.870 -0.034 0.000 1.094 197 L CA 2.075 56.881 54.840 -0.058 0.000 0.763 197 L CB -1.637 40.377 42.059 -0.075 0.000 0.908 197 L HN -0.035 nan 8.230 nan 0.000 0.437 198 G N -1.642 107.159 108.800 0.002 0.000 2.394 198 G HA2 -0.135 3.808 3.960 -0.028 0.000 0.214 198 G HA3 -0.135 3.808 3.960 -0.028 0.000 0.214 198 G C 1.522 176.544 174.900 0.204 0.000 1.176 198 G CA 0.922 46.078 45.100 0.094 0.000 0.786 198 G HN 0.263 nan 8.290 nan 0.000 0.533 199 V N 1.583 121.610 119.914 0.188 0.000 2.307 199 V HA -0.013 4.091 4.120 -0.028 0.000 0.245 199 V C 3.161 179.400 176.094 0.242 0.000 1.045 199 V CA 1.948 64.383 62.300 0.225 0.000 1.024 199 V CB -1.168 30.797 31.823 0.235 0.000 0.651 199 V HN 0.412 nan 8.190 nan 0.000 0.449 200 G N 0.267 109.238 108.800 0.285 0.000 2.446 200 G HA2 -0.182 3.761 3.960 -0.028 0.000 0.217 200 G HA3 -0.182 3.761 3.960 -0.028 0.000 0.217 200 G C 1.647 176.558 174.900 0.018 0.000 1.168 200 G CA 1.062 46.246 45.100 0.139 0.000 0.771 200 G HN 0.587 nan 8.290 nan 0.000 0.551 201 G N 0.229 109.009 108.800 -0.034 0.000 2.446 201 G HA2 -0.145 3.799 3.960 -0.028 0.000 0.217 201 G HA3 -0.145 3.799 3.960 -0.028 0.000 0.217 201 G C 1.607 176.400 174.900 -0.178 0.000 1.168 201 G CA 0.803 45.808 45.100 -0.159 0.000 0.771 201 G HN 0.332 nan 8.290 nan 0.000 0.551 202 F N 1.594 121.521 119.950 -0.039 0.000 2.293 202 F HA 0.153 4.663 4.527 -0.028 0.000 0.297 202 F C 2.823 178.570 175.800 -0.088 0.000 1.089 202 F CA 0.572 58.536 58.000 -0.060 0.000 1.377 202 F CB -0.565 38.404 39.000 -0.050 0.000 1.051 202 F HN 0.175 nan 8.300 nan 0.000 0.511 203 G N -0.329 108.532 108.800 0.102 0.000 2.418 203 G HA2 -0.218 3.725 3.960 -0.028 0.000 0.217 203 G HA3 -0.218 3.725 3.960 -0.028 0.000 0.217 203 G C 1.905 176.807 174.900 0.003 0.000 1.158 203 G CA 0.814 45.931 45.100 0.029 0.000 0.771 203 G HN 0.422 nan 8.290 nan 0.000 0.545 204 A N 0.734 123.545 122.820 -0.015 0.000 2.015 204 A HA 0.395 4.698 4.320 -0.028 0.000 0.219 204 A C 2.536 180.111 177.584 -0.016 0.000 1.163 204 A CA 1.913 53.930 52.037 -0.034 0.000 0.646 204 A CB -0.354 18.610 19.000 -0.061 0.000 0.806 204 A HN 0.769 nan 8.150 nan 0.000 0.448 205 A N -1.566 121.256 122.820 0.004 0.000 2.275 205 A HA 0.325 4.628 4.320 -0.028 0.000 0.212 205 A C 1.108 178.726 177.584 0.057 0.000 1.201 205 A CA 0.366 52.423 52.037 0.034 0.000 0.843 205 A CB -0.242 18.788 19.000 0.051 0.000 0.873 205 A HN 0.457 nan 8.150 nan 0.000 0.492 206 R N -2.639 117.883 120.500 0.037 0.000 3.531 206 R HA -0.240 4.084 4.340 -0.028 0.000 0.280 206 R C 0.902 177.224 176.300 0.037 0.000 1.130 206 R CA 0.485 56.600 56.100 0.026 0.000 0.757 206 R CB -2.164 28.153 30.300 0.028 0.000 1.218 206 R HN 0.658 nan 8.270 nan 0.000 0.454 207 A N -0.252 122.593 122.820 0.042 0.000 2.220 207 A HA 0.205 4.508 4.320 -0.028 0.000 0.211 207 A C 0.570 178.020 177.584 -0.224 0.000 1.176 207 A CA 0.177 52.248 52.037 0.056 0.000 0.834 207 A CB 0.431 19.595 19.000 0.273 0.000 0.868 207 A HN 0.084 nan 8.150 nan 0.000 0.488 208 L N 0.047 121.094 121.223 -0.294 0.000 2.343 208 L HA 0.407 4.730 4.340 -0.028 0.000 0.275 208 L C 0.921 177.676 176.870 -0.191 0.000 1.056 208 L CA -0.102 54.481 54.840 -0.427 0.000 0.804 208 L CB 1.404 43.239 42.059 -0.373 0.000 1.203 208 L HN 0.173 nan 8.230 nan 0.000 0.440 209 S N 0.983 116.604 115.700 -0.133 0.000 2.579 209 S HA 0.180 4.633 4.470 -0.028 0.000 0.275 209 S C 0.577 175.227 174.600 0.082 0.000 1.345 209 S CA -0.033 58.192 58.200 0.042 0.000 1.031 209 S CB 0.391 63.699 63.200 0.180 0.000 0.892 209 S HN 0.704 nan 8.310 nan 0.000 0.529 210 T N 3.336 117.974 114.554 0.141 0.000 3.252 210 T HA 0.253 4.586 4.350 -0.028 0.000 0.286 210 T C 0.558 175.399 174.700 0.236 0.000 1.013 210 T CA -0.367 61.827 62.100 0.156 0.000 0.914 210 T CB -0.150 68.760 68.868 0.070 0.000 1.131 210 T HN 0.597 nan 8.240 nan 0.000 0.529 211 R N 2.506 123.172 120.500 0.277 0.000 4.154 211 R HA 0.148 4.472 4.340 -0.028 0.000 0.186 211 R C 0.842 177.158 176.300 0.026 0.000 1.750 211 R CA -0.068 56.095 56.100 0.104 0.000 1.431 211 R CB -0.387 29.913 30.300 -0.001 0.000 1.383 211 R HN 0.242 nan 8.270 nan 0.000 0.788 212 N N 1.420 120.210 118.700 0.151 0.000 2.381 212 N HA -0.167 4.557 4.740 -0.028 0.000 0.182 212 N C 0.802 176.303 175.510 -0.014 0.000 1.025 212 N CA 1.162 54.283 53.050 0.119 0.000 0.888 212 N CB 0.146 38.734 38.487 0.168 0.000 0.965 212 N HN 0.644 nan 8.380 nan 0.000 0.438 213 D N 0.016 120.400 120.400 -0.026 0.000 2.144 213 D HA -0.141 4.482 4.640 -0.028 0.000 0.200 213 D C 0.456 176.708 176.300 -0.080 0.000 0.978 213 D CA 0.827 54.804 54.000 -0.038 0.000 0.833 213 D CB -0.285 40.502 40.800 -0.022 0.000 0.961 213 D HN 0.182 nan 8.370 nan 0.000 0.470 214 N N 0.221 118.840 118.700 -0.135 0.000 2.690 214 N HA 0.171 4.895 4.740 -0.028 0.000 0.255 214 N C -2.352 172.964 175.510 -0.323 0.000 1.195 214 N CA -1.448 51.499 53.050 -0.171 0.000 0.790 214 N CB 1.933 40.352 38.487 -0.113 0.000 1.216 214 N HN -0.298 nan 8.380 nan 0.000 0.528 215 P HA -0.144 nan 4.420 nan 0.000 0.216 215 P C 0.627 177.634 177.300 -0.489 0.000 1.150 215 P CA 1.325 63.946 63.100 -0.799 0.000 0.837 215 P CB 0.302 31.695 31.700 -0.512 0.000 0.786 216 Q N -1.334 118.318 119.800 -0.246 0.000 2.472 216 Q HA 0.148 4.471 4.340 -0.028 0.000 0.208 216 Q C 1.705 177.642 176.000 -0.104 0.000 0.958 216 Q CA 1.036 56.759 55.803 -0.133 0.000 0.932 216 Q CB -0.344 28.345 28.738 -0.081 0.000 1.007 216 Q HN 0.188 nan 8.270 nan 0.000 0.508 217 A N -0.477 122.265 122.820 -0.130 0.000 2.431 217 A HA 0.494 4.797 4.320 -0.028 0.000 0.239 217 A C 1.840 179.379 177.584 -0.075 0.000 1.230 217 A CA 0.492 52.483 52.037 -0.076 0.000 0.928 217 A CB 0.038 19.002 19.000 -0.060 0.000 1.006 217 A HN 0.280 nan 8.150 nan 0.000 0.520 218 A N -0.079 122.661 122.820 -0.133 0.000 1.877 218 A HA 0.008 4.311 4.320 -0.028 0.000 0.216 218 A C 1.667 179.264 177.584 0.021 0.000 1.186 218 A CA 1.515 53.512 52.037 -0.066 0.000 0.620 218 A CB -0.696 18.216 19.000 -0.148 0.000 0.822 218 A HN 0.574 nan 8.150 nan 0.000 0.443 219 S N 0.766 116.483 115.700 0.028 0.000 2.423 219 S HA 0.362 4.816 4.470 -0.028 0.000 0.302 219 S C 0.177 174.771 174.600 -0.010 0.000 1.143 219 S CA -0.545 57.674 58.200 0.031 0.000 1.080 219 S CB -0.410 62.821 63.200 0.052 0.000 1.081 219 S HN 0.482 nan 8.310 nan 0.000 0.522 220 R N 3.826 124.308 120.500 -0.030 0.000 2.639 220 R HA 0.384 4.707 4.340 -0.028 0.000 0.273 220 R C -3.168 173.078 176.300 -0.091 0.000 1.732 220 R CA -1.766 54.310 56.100 -0.039 0.000 1.586 220 R CB 0.483 30.776 30.300 -0.011 0.000 1.263 220 R HN 0.284 nan 8.270 nan 0.000 0.615 221 P HA -0.128 nan 4.420 nan 0.000 0.267 221 P C 0.113 177.272 177.300 -0.236 0.000 1.205 221 P CA 0.475 63.333 63.100 -0.404 0.000 0.765 221 P CB 0.248 31.555 31.700 -0.657 0.000 0.828 222 W N -0.975 120.187 121.300 -0.230 0.000 2.062 222 W HA -0.192 4.451 4.660 -0.029 0.000 0.257 222 W C 0.214 176.638 176.519 -0.159 0.000 1.024 222 W CA 0.847 58.021 57.345 -0.285 0.000 0.471 222 W CB -2.106 26.944 29.460 -0.683 0.000 2.039 222 W HN 0.393 nan 8.180 nan 0.000 1.321 223 D N 0.500 120.934 120.400 0.057 0.000 2.344 223 D HA 0.214 4.838 4.640 -0.028 0.000 0.244 223 D C 1.404 177.730 176.300 0.044 0.000 1.134 223 D CA 0.455 54.486 54.000 0.052 0.000 0.930 223 D CB 0.827 41.646 40.800 0.031 0.000 1.175 223 D HN -0.080 nan 8.370 nan 0.000 0.437 224 K N 0.796 121.226 120.400 0.049 0.000 2.211 224 K HA -0.073 4.230 4.320 -0.028 0.000 0.203 224 K C 0.927 177.545 176.600 0.031 0.000 1.050 224 K CA 0.922 57.234 56.287 0.043 0.000 0.945 224 K CB 0.126 32.653 32.500 0.045 0.000 0.732 224 K HN 0.503 nan 8.250 nan 0.000 0.451 225 E N 0.868 121.084 120.200 0.026 0.000 2.476 225 E HA 0.021 4.355 4.350 -0.028 0.000 0.191 225 E C -0.393 176.217 176.600 0.016 0.000 1.064 225 E CA -0.238 56.175 56.400 0.021 0.000 0.866 225 E CB 0.236 29.948 29.700 0.020 0.000 0.952 225 E HN 0.162 nan 8.360 nan 0.000 0.492 226 R N 2.191 122.696 120.500 0.009 0.000 2.566 226 R HA -0.078 4.245 4.340 -0.028 0.000 0.273 226 R C 0.389 176.697 176.300 0.013 0.000 0.981 226 R CA 0.883 56.983 56.100 -0.000 0.000 1.091 226 R CB 0.183 30.468 30.300 -0.023 0.000 0.924 226 R HN 0.191 nan 8.270 nan 0.000 0.411 227 D N 1.243 121.656 120.400 0.021 0.000 2.636 227 D HA 0.189 4.812 4.640 -0.028 0.000 0.270 227 D C 0.223 176.537 176.300 0.023 0.000 1.430 227 D CA -0.026 53.990 54.000 0.027 0.000 0.796 227 D CB 0.670 41.490 40.800 0.034 0.000 1.117 227 D HN 0.691 nan 8.370 nan 0.000 0.480 228 G N 0.498 109.312 108.800 0.023 0.000 2.362 228 G HA2 0.249 4.193 3.960 -0.028 0.000 0.656 228 G HA3 0.249 4.193 3.960 -0.028 0.000 0.656 228 G C -0.580 174.337 174.900 0.029 0.000 1.376 228 G CA -0.716 44.392 45.100 0.013 0.000 0.971 228 G HN 0.277 nan 8.290 nan 0.000 0.636 229 F N -0.219 119.731 119.950 0.000 0.000 2.403 229 F HA 0.781 5.292 4.527 -0.027 0.000 0.320 229 F C 0.251 176.056 175.800 0.009 0.000 1.176 229 F CA -1.221 56.766 58.000 -0.021 0.000 1.206 229 F CB 0.949 39.927 39.000 -0.036 0.000 1.235 229 F HN 0.400 nan 8.300 nan 0.000 0.565 230 V N 3.742 123.825 119.914 0.282 0.000 2.417 230 V HA 0.271 4.375 4.120 -0.028 0.000 0.291 230 V C -0.340 175.925 176.094 0.286 0.000 1.024 230 V CA -0.869 61.545 62.300 0.191 0.000 0.861 230 V CB 1.189 33.170 31.823 0.263 0.000 0.985 230 V HN 0.768 nan 8.190 nan 0.000 0.436 231 L N 4.543 125.847 121.223 0.136 0.000 2.380 231 L HA 0.756 5.079 4.340 -0.028 0.000 0.273 231 L C 0.565 177.516 176.870 0.135 0.000 1.138 231 L CA 0.676 55.611 54.840 0.158 0.000 0.832 231 L CB 0.787 42.886 42.059 0.066 0.000 1.124 231 L HN 0.797 nan 8.230 nan 0.000 0.454 232 G N 3.472 112.344 108.800 0.121 0.000 2.612 232 G HA2 0.572 4.515 3.960 -0.028 0.000 0.298 232 G HA3 0.572 4.515 3.960 -0.028 0.000 0.298 232 G C -1.584 173.374 174.900 0.096 0.000 1.336 232 G CA -0.597 44.569 45.100 0.110 0.000 0.953 232 G HN 0.528 nan 8.290 nan 0.000 0.482 233 D N -0.596 119.868 120.400 0.106 0.000 2.299 233 D HA 0.781 5.404 4.640 -0.028 0.000 0.243 233 D C 0.544 176.892 176.300 0.080 0.000 0.982 233 D CA 0.440 54.526 54.000 0.143 0.000 0.924 233 D CB 2.166 43.107 40.800 0.235 0.000 1.238 233 D HN 0.969 nan 8.370 nan 0.000 0.484 234 G N -0.921 107.953 108.800 0.123 0.000 2.352 234 G HA2 0.584 4.528 3.960 -0.028 0.000 0.283 234 G HA3 0.584 4.528 3.960 -0.028 0.000 0.283 234 G C -1.991 172.958 174.900 0.082 0.000 1.308 234 G CA -0.069 45.019 45.100 -0.021 0.000 0.892 234 G HN 0.800 nan 8.290 nan 0.000 0.504 235 A N -1.417 121.412 122.820 0.015 0.000 2.560 235 A HA 0.880 5.183 4.320 -0.028 0.000 0.300 235 A C -0.263 177.319 177.584 -0.004 0.000 1.062 235 A CA 0.663 52.726 52.037 0.044 0.000 0.767 235 A CB 1.157 20.216 19.000 0.098 0.000 1.288 235 A HN 2.387 nan 8.150 nan 0.000 0.396 236 G N 0.261 109.049 108.800 -0.021 0.000 2.482 236 G HA2 0.719 4.662 3.960 -0.028 0.000 0.317 236 G HA3 0.719 4.662 3.960 -0.028 0.000 0.317 236 G C -1.097 173.772 174.900 -0.053 0.000 1.241 236 G CA -0.609 44.451 45.100 -0.066 0.000 0.967 236 G HN 0.844 nan 8.290 nan 0.000 0.482 237 M N 1.068 120.628 119.600 -0.068 0.000 2.322 237 M HA 0.595 5.059 4.480 -0.028 0.000 0.286 237 M C -1.221 175.027 176.300 -0.086 0.000 1.111 237 M CA -0.504 54.763 55.300 -0.056 0.000 0.941 237 M CB 2.163 34.746 32.600 -0.029 0.000 1.671 237 M HN 0.464 nan 8.290 nan 0.000 0.470 238 L N 2.633 123.809 121.223 -0.078 0.000 2.354 238 L HA 0.905 5.228 4.340 -0.028 0.000 0.264 238 L C -0.905 175.934 176.870 -0.053 0.000 1.008 238 L CA -1.391 53.396 54.840 -0.089 0.000 0.819 238 L CB 1.747 43.747 42.059 -0.099 0.000 1.339 238 L HN 0.307 nan 8.230 nan 0.000 0.420 239 V N 3.044 122.934 119.914 -0.040 0.000 2.364 239 V HA 0.382 4.486 4.120 -0.028 0.000 0.272 239 V C 0.120 176.221 176.094 0.012 0.000 1.036 239 V CA -0.184 62.105 62.300 -0.018 0.000 0.880 239 V CB 1.257 33.075 31.823 -0.008 0.000 0.991 239 V HN 0.482 nan 8.190 nan 0.000 0.460 240 L N 6.062 127.289 121.223 0.006 0.000 2.317 240 L HA 0.729 5.052 4.340 -0.028 0.000 0.281 240 L C 0.052 176.930 176.870 0.015 0.000 1.024 240 L CA -0.184 54.671 54.840 0.025 0.000 0.810 240 L CB 1.624 43.690 42.059 0.012 0.000 1.240 240 L HN 0.866 nan 8.230 nan 0.000 0.427 241 E N 2.081 122.304 120.200 0.039 0.000 2.412 241 E HA 0.277 4.610 4.350 -0.028 0.000 0.279 241 E C -1.402 175.236 176.600 0.063 0.000 0.984 241 E CA -0.946 55.464 56.400 0.016 0.000 0.788 241 E CB 1.711 31.419 29.700 0.013 0.000 1.277 241 E HN 0.352 nan 8.360 nan 0.000 0.455 242 E N 1.569 121.794 120.200 0.041 0.000 2.384 242 E HA -0.062 4.271 4.350 -0.028 0.000 0.266 242 E C -0.110 176.592 176.600 0.169 0.000 1.012 242 E CA 0.117 56.578 56.400 0.102 0.000 0.901 242 E CB 0.438 30.181 29.700 0.073 0.000 0.967 242 E HN 0.689 nan 8.360 nan 0.000 0.435 243 Y N 5.248 125.584 120.300 0.060 0.000 2.040 243 Y HA -0.295 4.237 4.550 -0.030 0.000 0.275 243 Y C 1.778 177.715 175.900 0.063 0.000 1.171 243 Y CA 2.435 60.569 58.100 0.056 0.000 1.123 243 Y CB 0.127 38.612 38.460 0.040 0.000 0.963 243 Y HN 0.595 nan 8.280 nan 0.000 0.493 244 E N -0.969 119.220 120.200 -0.018 0.000 2.153 244 E HA -0.248 4.086 4.350 -0.028 0.000 0.194 244 E C 2.280 178.839 176.600 -0.068 0.000 0.988 244 E CA 1.379 57.713 56.400 -0.110 0.000 0.811 244 E CB -0.697 29.012 29.700 0.016 0.000 0.746 244 E HN 0.681 nan 8.360 nan 0.000 0.466 245 H N 0.389 119.419 119.070 -0.067 0.000 2.357 245 H HA 0.035 4.574 4.556 -0.028 0.000 0.301 245 H C 1.784 177.070 175.328 -0.070 0.000 1.082 245 H CA 1.583 57.602 56.048 -0.049 0.000 1.342 245 H CB 0.294 30.048 29.762 -0.014 0.000 1.389 245 H HN 0.122 nan 8.280 nan 0.000 0.511 246 A N 1.278 124.130 122.820 0.054 0.000 1.897 246 A HA -0.100 4.203 4.320 -0.028 0.000 0.215 246 A C 2.496 180.004 177.584 -0.127 0.000 1.181 246 A CA 1.347 53.383 52.037 -0.002 0.000 0.620 246 A CB -0.408 18.617 19.000 0.042 0.000 0.821 246 A HN 0.434 nan 8.150 nan 0.000 0.443 247 K N 0.021 120.272 120.400 -0.248 0.000 2.057 247 K HA -0.182 4.122 4.320 -0.028 0.000 0.206 247 K C 2.050 178.537 176.600 -0.188 0.000 1.050 247 K CA 1.788 57.910 56.287 -0.275 0.000 0.935 247 K CB -0.195 32.015 32.500 -0.483 0.000 0.715 247 K HN 0.325 nan 8.250 nan 0.000 0.439 248 K N 0.515 120.801 120.400 -0.189 0.000 2.103 248 K HA -0.155 4.148 4.320 -0.028 0.000 0.207 248 K C 2.133 178.643 176.600 -0.150 0.000 1.048 248 K CA 1.466 57.658 56.287 -0.159 0.000 0.930 248 K CB 0.028 32.423 32.500 -0.173 0.000 0.716 248 K HN 0.039 nan 8.250 nan 0.000 0.444 249 R N -1.266 119.134 120.500 -0.167 0.000 2.280 249 R HA 0.093 4.416 4.340 -0.028 0.000 0.195 249 R C 0.003 176.250 176.300 -0.088 0.000 0.935 249 R CA 0.777 56.799 56.100 -0.130 0.000 1.033 249 R CB 0.649 30.861 30.300 -0.146 0.000 0.964 249 R HN 0.331 nan 8.270 nan 0.000 0.489 250 G N 0.270 109.015 108.800 -0.091 0.000 2.341 250 G HA2 -0.233 3.710 3.960 -0.028 0.000 0.278 250 G HA3 -0.233 3.710 3.960 -0.028 0.000 0.278 250 G C -0.130 174.736 174.900 -0.058 0.000 1.111 250 G CA 0.089 45.145 45.100 -0.073 0.000 0.982 250 G HN 0.503 nan 8.290 nan 0.000 0.502 251 A N -0.010 122.778 122.820 -0.052 0.000 2.304 251 A HA 0.702 5.006 4.320 -0.028 0.000 0.271 251 A C 0.850 178.400 177.584 -0.056 0.000 1.091 251 A CA -0.221 51.795 52.037 -0.035 0.000 0.812 251 A CB 0.490 19.489 19.000 -0.001 0.000 1.056 251 A HN 0.483 nan 8.150 nan 0.000 0.489 252 K N 1.075 121.428 120.400 -0.079 0.000 2.361 252 K HA 0.128 4.431 4.320 -0.028 0.000 0.283 252 K C -0.954 175.539 176.600 -0.179 0.000 1.078 252 K CA 0.677 56.855 56.287 -0.182 0.000 1.041 252 K CB -0.146 32.193 32.500 -0.269 0.000 0.932 252 K HN 0.499 nan 8.250 nan 0.000 0.462 253 I N 4.769 125.253 120.570 -0.143 0.000 2.307 253 I HA 0.031 4.184 4.170 -0.028 0.000 0.287 253 I C 0.421 176.494 176.117 -0.073 0.000 1.054 253 I CA -0.397 60.883 61.300 -0.034 0.000 1.218 253 I CB 0.493 38.523 38.000 0.051 0.000 1.398 253 I HN 0.648 nan 8.210 nan 0.000 0.475 254 Y N 5.247 125.549 120.300 0.004 0.000 2.314 254 Y HA 0.166 4.699 4.550 -0.029 0.000 0.293 254 Y C 1.295 177.185 175.900 -0.016 0.000 1.129 254 Y CA 0.906 58.989 58.100 -0.028 0.000 1.201 254 Y CB 0.162 38.581 38.460 -0.068 0.000 0.999 254 Y HN 0.682 nan 8.280 nan 0.000 0.541 255 A N -0.966 121.966 122.820 0.185 0.000 2.361 255 A HA 0.397 4.700 4.320 -0.028 0.000 0.297 255 A C -1.573 176.122 177.584 0.185 0.000 1.036 255 A CA -0.857 51.272 52.037 0.153 0.000 0.589 255 A CB 0.425 19.515 19.000 0.150 0.000 1.418 255 A HN 0.006 nan 8.150 nan 0.000 0.539 256 E N 0.110 120.420 120.200 0.184 0.000 2.222 256 E HA 0.576 4.909 4.350 -0.028 0.000 0.267 256 E C -1.480 175.209 176.600 0.149 0.000 0.884 256 E CA -0.604 55.882 56.400 0.143 0.000 0.764 256 E CB 1.565 31.295 29.700 0.049 0.000 1.169 256 E HN 0.631 nan 8.360 nan 0.000 0.413 257 L N 6.077 127.340 121.223 0.066 0.000 2.325 257 L HA 0.157 4.481 4.340 -0.028 0.000 0.284 257 L C 0.649 177.456 176.870 -0.106 0.000 1.089 257 L CA -0.174 54.575 54.840 -0.151 0.000 0.836 257 L CB 0.735 42.701 42.059 -0.156 0.000 1.184 257 L HN 0.630 nan 8.230 nan 0.000 0.444 258 V N 1.061 120.909 119.914 -0.110 0.000 3.635 258 V HA 0.549 4.652 4.120 -0.028 0.000 0.266 258 V C 0.573 176.646 176.094 -0.035 0.000 1.316 258 V CA 0.443 62.729 62.300 -0.023 0.000 1.060 258 V CB 0.283 32.152 31.823 0.077 0.000 0.820 258 V HN 0.682 nan 8.190 nan 0.000 0.447 259 G N -0.099 108.656 108.800 -0.075 0.000 2.719 259 G HA2 0.605 4.548 3.960 -0.028 0.000 0.298 259 G HA3 0.605 4.548 3.960 -0.028 0.000 0.298 259 G C -2.185 172.737 174.900 0.037 0.000 1.411 259 G CA -0.560 44.523 45.100 -0.028 0.000 0.991 259 G HN 0.180 nan 8.290 nan 0.000 0.509 260 F N 1.629 121.506 119.950 -0.122 0.000 2.585 260 F HA 0.749 5.256 4.527 -0.035 0.000 0.319 260 F C -0.113 175.642 175.800 -0.074 0.000 1.165 260 F CA -1.197 56.734 58.000 -0.115 0.000 0.949 260 F CB 1.971 40.882 39.000 -0.149 0.000 1.218 260 F HN 0.760 nan 8.300 nan 0.000 0.453 261 G N 6.149 114.761 108.800 -0.315 0.000 2.542 261 G HA2 0.681 4.625 3.960 -0.028 0.000 0.311 261 G HA3 0.681 4.625 3.960 -0.028 0.000 0.311 261 G C -1.636 173.011 174.900 -0.422 0.000 1.298 261 G CA -0.850 44.032 45.100 -0.363 0.000 0.973 261 G HN 0.583 nan 8.290 nan 0.000 0.487 262 M N 1.209 120.594 119.600 -0.358 0.000 2.518 262 M HA 0.667 5.130 4.480 -0.028 0.000 0.300 262 M C -0.119 176.141 176.300 -0.067 0.000 1.175 262 M CA -0.720 54.476 55.300 -0.174 0.000 0.890 262 M CB 2.890 35.345 32.600 -0.241 0.000 1.710 262 M HN 0.771 nan 8.290 nan 0.000 0.453 263 S N 0.394 116.105 115.700 0.019 0.000 2.636 263 S HA 0.846 5.300 4.470 -0.028 0.000 0.268 263 S C -1.434 173.193 174.600 0.044 0.000 1.159 263 S CA -0.815 57.392 58.200 0.012 0.000 0.815 263 S CB 1.911 65.109 63.200 -0.003 0.000 1.130 263 S HN 0.651 nan 8.310 nan 0.000 0.471 264 S N 0.440 116.156 115.700 0.027 0.000 2.570 264 S HA 0.546 4.999 4.470 -0.028 0.000 0.286 264 S C -0.616 174.001 174.600 0.028 0.000 1.099 264 S CA -0.783 57.442 58.200 0.041 0.000 0.913 264 S CB 1.734 64.961 63.200 0.045 0.000 1.085 264 S HN 0.702 nan 8.310 nan 0.000 0.480 265 D N 1.449 121.877 120.400 0.045 0.000 2.213 265 D HA 0.230 4.854 4.640 -0.028 0.000 0.205 265 D C 1.100 177.462 176.300 0.104 0.000 0.961 265 D CA 1.205 55.236 54.000 0.052 0.000 0.853 265 D CB -0.285 40.561 40.800 0.076 0.000 0.967 265 D HN 0.904 nan 8.370 nan 0.000 0.496 266 A N -0.325 122.559 122.820 0.107 0.000 2.610 266 A HA -0.273 4.031 4.320 -0.028 0.000 0.299 266 A C 0.295 177.983 177.584 0.173 0.000 1.487 266 A CA 1.460 53.558 52.037 0.103 0.000 0.743 266 A CB -2.187 16.854 19.000 0.068 0.000 1.070 266 A HN 0.495 nan 8.150 nan 0.000 0.439 267 Y N -1.307 119.022 120.300 0.048 0.000 3.312 267 Y HA 0.514 5.047 4.550 -0.028 0.000 0.180 267 Y C 0.610 176.590 175.900 0.132 0.000 0.891 267 Y CA 1.054 59.200 58.100 0.076 0.000 1.762 267 Y CB 0.510 39.012 38.460 0.070 0.000 1.441 267 Y HN 0.677 nan 8.280 nan 0.000 0.362 268 H N 0.274 119.393 119.070 0.081 0.000 2.895 268 H HA 0.338 4.877 4.556 -0.028 0.000 0.373 268 H C 0.807 176.199 175.328 0.107 0.000 1.174 268 H CA -0.187 55.861 56.048 -0.001 0.000 1.144 268 H CB 1.716 31.486 29.762 0.014 0.000 1.793 268 H HN 0.296 nan 8.280 nan 0.000 0.551 269 M N 0.693 120.127 119.600 -0.277 0.000 2.296 269 M HA 0.020 4.483 4.480 -0.028 0.000 0.265 269 M C 0.636 177.074 176.300 0.229 0.000 1.064 269 M CA 2.206 57.485 55.300 -0.036 0.000 1.109 269 M CB -0.126 32.395 32.600 -0.132 0.000 1.396 269 M HN 0.586 nan 8.290 nan 0.000 0.430 270 T N -3.895 110.932 114.554 0.455 0.000 3.028 270 T HA 0.264 4.598 4.350 -0.028 0.000 0.250 270 T C 0.786 175.791 174.700 0.509 0.000 0.979 270 T CA -0.221 62.224 62.100 0.574 0.000 1.004 270 T CB -0.007 69.153 68.868 0.488 0.000 1.120 270 T HN 0.218 nan 8.240 nan 0.000 0.482 271 S N 3.754 119.746 115.700 0.488 0.000 2.562 271 S HA 0.590 5.043 4.470 -0.028 0.000 0.275 271 S C -2.484 172.301 174.600 0.308 0.000 1.281 271 S CA -0.976 57.379 58.200 0.259 0.000 1.045 271 S CB 1.264 64.475 63.200 0.018 0.000 0.962 271 S HN 0.339 nan 8.310 nan 0.000 0.503 272 P HA 0.448 nan 4.420 nan 0.000 0.283 272 P C -2.959 174.236 177.300 -0.176 0.000 1.271 272 P CA -2.363 60.760 63.100 0.038 0.000 0.841 272 P CB -0.386 31.297 31.700 -0.027 0.000 1.122 273 P HA 0.139 nan 4.420 nan 0.000 0.271 273 P C 0.835 177.922 177.300 -0.355 0.000 1.220 273 P CA 0.189 62.820 63.100 -0.782 0.000 0.768 273 P CB 0.524 31.811 31.700 -0.690 0.000 0.848 274 E N 1.999 122.041 120.200 -0.265 0.000 2.160 274 E HA -0.267 4.066 4.350 -0.028 0.000 0.195 274 E C 1.572 178.110 176.600 -0.102 0.000 0.991 274 E CA 1.290 57.617 56.400 -0.120 0.000 0.810 274 E CB -0.301 29.360 29.700 -0.065 0.000 0.742 274 E HN 0.588 nan 8.360 nan 0.000 0.466 275 N N -0.141 118.480 118.700 -0.132 0.000 2.061 275 N HA -0.189 4.535 4.740 -0.028 0.000 0.193 275 N C 1.147 176.595 175.510 -0.103 0.000 1.030 275 N CA 1.793 54.781 53.050 -0.104 0.000 0.856 275 N CB -0.023 38.389 38.487 -0.125 0.000 1.023 275 N HN 0.255 nan 8.380 nan 0.000 0.424 276 G N -1.415 107.295 108.800 -0.151 0.000 2.137 276 G HA2 -0.277 3.667 3.960 -0.028 0.000 0.237 276 G HA3 -0.277 3.667 3.960 -0.028 0.000 0.237 276 G C 0.799 175.586 174.900 -0.187 0.000 1.002 276 G CA 0.672 45.667 45.100 -0.176 0.000 0.702 276 G HN 0.608 nan 8.290 nan 0.000 0.515 277 A N -0.050 122.674 122.820 -0.159 0.000 1.917 277 A HA 0.181 4.485 4.320 -0.028 0.000 0.219 277 A C 2.771 180.276 177.584 -0.132 0.000 1.182 277 A CA 2.542 54.504 52.037 -0.124 0.000 0.633 277 A CB -0.901 18.038 19.000 -0.102 0.000 0.819 277 A HN 1.672 nan 8.150 nan 0.000 0.448 278 G N -1.099 107.605 108.800 -0.160 0.000 2.403 278 G HA2 0.111 4.055 3.960 -0.028 0.000 0.216 278 G HA3 0.111 4.055 3.960 -0.028 0.000 0.216 278 G C 1.702 176.475 174.900 -0.213 0.000 1.154 278 G CA 1.240 46.255 45.100 -0.141 0.000 0.784 278 G HN 0.802 nan 8.290 nan 0.000 0.538 279 A N 1.274 123.838 122.820 -0.428 0.000 1.902 279 A HA 0.290 4.594 4.320 -0.028 0.000 0.217 279 A C 2.805 180.248 177.584 -0.236 0.000 1.181 279 A CA 2.139 53.742 52.037 -0.724 0.000 0.623 279 A CB -0.773 17.424 19.000 -1.338 0.000 0.818 279 A HN 0.701 nan 8.150 nan 0.000 0.443 280 A N -0.291 122.432 122.820 -0.161 0.000 1.883 280 A HA -0.104 4.199 4.320 -0.028 0.000 0.217 280 A C 2.219 179.775 177.584 -0.046 0.000 1.186 280 A CA 1.541 53.541 52.037 -0.062 0.000 0.624 280 A CB -0.708 18.256 19.000 -0.060 0.000 0.822 280 A HN 0.497 nan 8.150 nan 0.000 0.444 281 L N -0.826 120.360 121.223 -0.061 0.000 2.012 281 L HA -0.248 4.075 4.340 -0.028 0.000 0.210 281 L C 3.017 179.867 176.870 -0.033 0.000 1.073 281 L CA 1.397 56.209 54.840 -0.048 0.000 0.748 281 L CB -0.393 41.636 42.059 -0.049 0.000 0.891 281 L HN 0.467 nan 8.230 nan 0.000 0.431 282 A N -0.694 122.124 122.820 -0.003 0.000 1.930 282 A HA -0.235 4.068 4.320 -0.028 0.000 0.217 282 A C 2.196 179.804 177.584 0.040 0.000 1.175 282 A CA 1.724 53.780 52.037 0.032 0.000 0.627 282 A CB -0.389 18.693 19.000 0.136 0.000 0.815 282 A HN 0.431 nan 8.150 nan 0.000 0.443 283 M N -0.685 118.958 119.600 0.071 0.000 2.099 283 M HA -0.094 4.369 4.480 -0.028 0.000 0.262 283 M C 2.609 178.886 176.300 -0.038 0.000 1.067 283 M CA 1.303 56.632 55.300 0.049 0.000 1.124 283 M CB -0.493 32.167 32.600 0.100 0.000 1.353 283 M HN 0.465 nan 8.290 nan 0.000 0.410 284 A N 1.180 123.968 122.820 -0.054 0.000 1.892 284 A HA -0.220 4.084 4.320 -0.028 0.000 0.218 284 A C 1.885 179.421 177.584 -0.079 0.000 1.188 284 A CA 2.156 54.145 52.037 -0.080 0.000 0.631 284 A CB -0.939 18.020 19.000 -0.069 0.000 0.822 284 A HN 0.491 nan 8.150 nan 0.000 0.447 285 N N 0.201 118.858 118.700 -0.071 0.000 2.120 285 N HA -0.086 4.638 4.740 -0.028 0.000 0.188 285 N C 1.899 177.354 175.510 -0.090 0.000 1.024 285 N CA 1.582 54.581 53.050 -0.085 0.000 0.852 285 N CB -0.631 37.793 38.487 -0.104 0.000 1.003 285 N HN 0.488 nan 8.380 nan 0.000 0.424 286 A N 1.409 124.182 122.820 -0.078 0.000 1.902 286 A HA -0.042 4.261 4.320 -0.028 0.000 0.217 286 A C 2.415 179.956 177.584 -0.072 0.000 1.181 286 A CA 0.815 52.816 52.037 -0.060 0.000 0.623 286 A CB -0.735 18.254 19.000 -0.018 0.000 0.818 286 A HN 0.189 nan 8.150 nan 0.000 0.443 287 L N -0.852 120.315 121.223 -0.093 0.000 1.989 287 L HA -0.249 4.075 4.340 -0.028 0.000 0.211 287 L C 2.856 179.657 176.870 -0.114 0.000 1.071 287 L CA 2.113 56.876 54.840 -0.129 0.000 0.749 287 L CB -0.504 41.458 42.059 -0.162 0.000 0.890 287 L HN 0.537 nan 8.230 nan 0.000 0.431 288 R N 0.219 120.662 120.500 -0.096 0.000 2.081 288 R HA -0.240 4.084 4.340 -0.028 0.000 0.235 288 R C 1.933 178.193 176.300 -0.067 0.000 1.131 288 R CA 2.179 58.231 56.100 -0.079 0.000 0.960 288 R CB -0.337 29.921 30.300 -0.070 0.000 0.856 288 R HN 0.270 nan 8.270 nan 0.000 0.436 289 D N -0.282 120.079 120.400 -0.064 0.000 2.178 289 D HA -0.098 4.525 4.640 -0.028 0.000 0.201 289 D C 1.471 177.746 176.300 -0.041 0.000 0.980 289 D CA 1.476 55.448 54.000 -0.047 0.000 0.842 289 D CB 0.091 40.866 40.800 -0.042 0.000 0.948 289 D HN 0.443 nan 8.370 nan 0.000 0.472 290 A N -0.950 121.833 122.820 -0.061 0.000 2.044 290 A HA 0.454 4.758 4.320 -0.028 0.000 0.213 290 A C 1.741 179.280 177.584 -0.074 0.000 1.169 290 A CA 0.911 52.911 52.037 -0.062 0.000 0.724 290 A CB -0.197 18.750 19.000 -0.090 0.000 0.840 290 A HN 0.403 nan 8.150 nan 0.000 0.463 291 G N -0.081 108.666 108.800 -0.089 0.000 2.248 291 G HA2 -0.166 3.777 3.960 -0.028 0.000 0.263 291 G HA3 -0.166 3.777 3.960 -0.028 0.000 0.263 291 G C -0.049 174.782 174.900 -0.114 0.000 1.082 291 G CA 0.403 45.454 45.100 -0.083 0.000 0.863 291 G HN 1.363 nan 8.290 nan 0.000 0.495 292 I N -4.111 116.355 120.570 -0.173 0.000 2.934 292 I HA 0.818 4.971 4.170 -0.028 0.000 0.306 292 I C 0.062 176.057 176.117 -0.205 0.000 1.110 292 I CA -1.566 59.597 61.300 -0.229 0.000 1.019 292 I CB 1.656 39.382 38.000 -0.457 0.000 1.227 292 I HN 0.012 nan 8.210 nan 0.000 0.434 293 E N 1.726 121.821 120.200 -0.175 0.000 2.312 293 E HA 0.410 4.744 4.350 -0.028 0.000 0.259 293 E C 0.731 177.208 176.600 -0.204 0.000 1.122 293 E CA -0.429 55.874 56.400 -0.163 0.000 0.922 293 E CB 1.543 31.178 29.700 -0.108 0.000 1.109 293 E HN 0.784 nan 8.360 nan 0.000 0.442 294 A N 0.877 123.538 122.820 -0.265 0.000 2.070 294 A HA -0.145 4.158 4.320 -0.028 0.000 0.220 294 A C 1.927 179.449 177.584 -0.103 0.000 1.159 294 A CA 1.663 53.440 52.037 -0.432 0.000 0.656 294 A CB -0.498 18.028 19.000 -0.790 0.000 0.800 294 A HN 0.490 nan 8.150 nan 0.000 0.453 295 S N -1.226 114.468 115.700 -0.009 0.000 2.650 295 S HA 0.038 4.491 4.470 -0.028 0.000 0.219 295 S C 1.235 175.892 174.600 0.095 0.000 0.960 295 S CA 0.563 58.817 58.200 0.091 0.000 0.925 295 S CB -0.117 63.116 63.200 0.055 0.000 0.775 295 S HN 0.676 nan 8.310 nan 0.000 0.525 296 Q N 0.130 119.965 119.800 0.059 0.000 2.282 296 Q HA 0.407 4.730 4.340 -0.028 0.000 0.206 296 Q C -0.366 175.765 176.000 0.220 0.000 0.878 296 Q CA 0.079 55.945 55.803 0.106 0.000 0.944 296 Q CB 0.434 29.152 28.738 -0.033 0.000 1.100 296 Q HN 0.592 nan 8.270 nan 0.000 0.509 297 I N 0.761 121.459 120.570 0.213 0.000 2.291 297 I HA 0.138 4.292 4.170 -0.028 0.000 0.290 297 I C 1.187 177.479 176.117 0.292 0.000 1.050 297 I CA -0.365 61.117 61.300 0.304 0.000 1.245 297 I CB 1.383 39.587 38.000 0.339 0.000 1.405 297 I HN 0.123 nan 8.210 nan 0.000 0.478 298 G N 6.182 115.141 108.800 0.265 0.000 2.414 298 G HA2 -0.204 3.739 3.960 -0.028 0.000 0.215 298 G HA3 -0.204 3.739 3.960 -0.028 0.000 0.215 298 G C 0.088 175.134 174.900 0.244 0.000 1.188 298 G CA 0.765 45.995 45.100 0.216 0.000 0.783 298 G HN 0.518 nan 8.290 nan 0.000 0.537 299 Y N -0.229 120.146 120.300 0.125 0.000 2.442 299 Y HA 0.594 5.127 4.550 -0.027 0.000 0.344 299 Y C -1.273 174.707 175.900 0.132 0.000 0.976 299 Y CA -1.771 56.388 58.100 0.100 0.000 1.040 299 Y CB 2.170 40.697 38.460 0.111 0.000 1.228 299 Y HN -0.064 nan 8.280 nan 0.000 0.451 300 V N 6.144 125.804 119.914 -0.423 0.000 2.334 300 V HA 0.232 4.336 4.120 -0.028 0.000 0.281 300 V C -0.437 175.244 176.094 -0.688 0.000 1.016 300 V CA -0.948 61.104 62.300 -0.413 0.000 0.832 300 V CB 1.020 32.767 31.823 -0.127 0.000 0.999 300 V HN 0.800 nan 8.190 nan 0.000 0.439 301 N N 3.999 122.286 118.700 -0.689 0.000 2.399 301 N HA 0.440 5.163 4.740 -0.028 0.000 0.259 301 N C 0.301 175.777 175.510 -0.056 0.000 1.160 301 N CA 0.029 52.911 53.050 -0.281 0.000 0.946 301 N CB 0.789 39.239 38.487 -0.061 0.000 1.156 301 N HN 0.886 nan 8.380 nan 0.000 0.489 302 A N 2.752 125.617 122.820 0.075 0.000 2.346 302 A HA 0.103 4.406 4.320 -0.028 0.000 0.252 302 A C 1.011 178.611 177.584 0.025 0.000 1.089 302 A CA -0.176 51.950 52.037 0.148 0.000 0.797 302 A CB 0.234 19.503 19.000 0.449 0.000 1.047 302 A HN 0.973 nan 8.150 nan 0.000 0.494 303 H N 0.871 119.858 119.070 -0.137 0.000 2.363 303 H HA 0.120 4.659 4.556 -0.027 0.000 0.301 303 H C 1.534 176.694 175.328 -0.281 0.000 1.074 303 H CA 1.474 57.355 56.048 -0.279 0.000 1.354 303 H CB -0.584 28.973 29.762 -0.343 0.000 1.397 303 H HN 1.112 nan 8.280 nan 0.000 0.516 304 G N 0.870 109.469 108.800 -0.336 0.000 2.072 304 G HA2 -0.307 3.637 3.960 -0.028 0.000 0.242 304 G HA3 -0.307 3.637 3.960 -0.028 0.000 0.242 304 G C 0.976 175.493 174.900 -0.639 0.000 0.694 304 G CA 0.975 45.678 45.100 -0.663 0.000 1.084 304 G HN 0.756 nan 8.290 nan 0.000 0.350 305 T N -1.964 112.211 114.554 -0.631 0.000 3.100 305 T HA 0.396 4.730 4.350 -0.028 0.000 0.253 305 T C 1.376 175.927 174.700 -0.249 0.000 1.118 305 T CA 1.059 62.849 62.100 -0.516 0.000 1.058 305 T CB 0.354 68.843 68.868 -0.633 0.000 0.953 305 T HN 1.834 nan 8.240 nan 0.000 0.515 306 S N 0.796 116.308 115.700 -0.312 0.000 3.461 306 S HA -0.132 4.321 4.470 -0.028 0.000 0.282 306 S C 0.183 174.728 174.600 -0.092 0.000 1.262 306 S CA 0.559 58.636 58.200 -0.205 0.000 0.853 306 S CB -2.189 60.950 63.200 -0.102 0.000 1.048 306 S HN 1.182 nan 8.310 nan 0.000 0.644 307 T N -0.399 114.098 114.554 -0.095 0.000 2.829 307 T HA 0.643 4.977 4.350 -0.028 0.000 0.282 307 T C -1.365 173.312 174.700 -0.039 0.000 0.990 307 T CA -1.601 60.497 62.100 -0.004 0.000 1.028 307 T CB 1.605 70.517 68.868 0.073 0.000 0.951 307 T HN -0.040 nan 8.240 nan 0.000 0.460 308 P HA -0.214 nan 4.420 nan 0.000 0.212 308 P C 1.784 179.088 177.300 0.007 0.000 1.174 308 P CA 1.985 65.086 63.100 0.002 0.000 0.934 308 P CB -0.272 31.441 31.700 0.021 0.000 0.791 309 A N -0.611 122.223 122.820 0.024 0.000 1.883 309 A HA -0.119 4.184 4.320 -0.028 0.000 0.217 309 A C 2.540 180.133 177.584 0.016 0.000 1.186 309 A CA 2.365 54.417 52.037 0.026 0.000 0.624 309 A CB -1.918 17.105 19.000 0.039 0.000 0.822 309 A HN 0.323 nan 8.150 nan 0.000 0.444 310 G N -0.453 108.354 108.800 0.012 0.000 2.402 310 G HA2 -0.199 3.745 3.960 -0.028 0.000 0.216 310 G HA3 -0.199 3.745 3.960 -0.028 0.000 0.216 310 G C 1.105 175.993 174.900 -0.020 0.000 1.162 310 G CA 1.210 46.313 45.100 0.006 0.000 0.777 310 G HN 0.456 nan 8.290 nan 0.000 0.539 311 D N 0.503 120.835 120.400 -0.114 0.000 2.144 311 D HA -0.023 4.600 4.640 -0.028 0.000 0.200 311 D C 2.441 178.815 176.300 0.124 0.000 0.978 311 D CA 0.784 54.645 54.000 -0.232 0.000 0.833 311 D CB -0.088 40.380 40.800 -0.554 0.000 0.961 311 D HN 0.284 nan 8.370 nan 0.000 0.470 312 K N 0.456 120.923 120.400 0.112 0.000 2.057 312 K HA -0.001 4.303 4.320 -0.028 0.000 0.206 312 K C 2.117 178.797 176.600 0.133 0.000 1.050 312 K CA 1.044 57.426 56.287 0.159 0.000 0.935 312 K CB -0.053 32.502 32.500 0.091 0.000 0.715 312 K HN 0.019 nan 8.250 nan 0.000 0.439 313 A N 1.515 124.376 122.820 0.068 0.000 1.865 313 A HA -0.266 4.037 4.320 -0.028 0.000 0.217 313 A C 2.090 179.698 177.584 0.040 0.000 1.191 313 A CA 1.900 53.944 52.037 0.010 0.000 0.623 313 A CB -0.587 18.380 19.000 -0.055 0.000 0.826 313 A HN 0.425 nan 8.150 nan 0.000 0.444 314 E N -0.187 120.084 120.200 0.119 0.000 2.058 314 E HA -0.151 4.182 4.350 -0.028 0.000 0.194 314 E C 2.162 178.936 176.600 0.290 0.000 0.997 314 E CA 1.273 57.808 56.400 0.226 0.000 0.801 314 E CB -0.338 29.614 29.700 0.420 0.000 0.746 314 E HN 0.517 nan 8.360 nan 0.000 0.450 315 A N 0.870 123.924 122.820 0.389 0.000 1.869 315 A HA -0.351 3.952 4.320 -0.028 0.000 0.218 315 A C 2.203 179.884 177.584 0.162 0.000 1.203 315 A CA 2.278 54.499 52.037 0.308 0.000 0.638 315 A CB -1.067 18.139 19.000 0.343 0.000 0.831 315 A HN 0.399 nan 8.150 nan 0.000 0.450 316 Q N -0.466 119.408 119.800 0.124 0.000 2.152 316 Q HA -0.091 4.233 4.340 -0.028 0.000 0.206 316 Q C 1.969 177.999 176.000 0.051 0.000 0.985 316 Q CA 2.248 58.090 55.803 0.065 0.000 0.863 316 Q CB -0.587 28.172 28.738 0.036 0.000 0.904 316 Q HN 0.622 nan 8.270 nan 0.000 0.422 317 A N -1.074 121.775 122.820 0.049 0.000 2.014 317 A HA -0.039 4.264 4.320 -0.028 0.000 0.218 317 A C 2.138 179.794 177.584 0.120 0.000 1.163 317 A CA 1.272 53.330 52.037 0.034 0.000 0.652 317 A CB -0.303 18.668 19.000 -0.048 0.000 0.808 317 A HN 0.264 nan 8.150 nan 0.000 0.449 318 V N -0.155 119.858 119.914 0.166 0.000 2.591 318 V HA -0.173 3.931 4.120 -0.028 0.000 0.249 318 V C 2.337 178.564 176.094 0.221 0.000 1.053 318 V CA 1.953 64.396 62.300 0.239 0.000 1.068 318 V CB -0.511 31.368 31.823 0.094 0.000 0.689 318 V HN 0.506 nan 8.190 nan 0.000 0.462 319 K N 0.124 120.589 120.400 0.108 0.000 2.026 319 K HA -0.161 4.142 4.320 -0.028 0.000 0.208 319 K C 2.210 178.864 176.600 0.090 0.000 1.048 319 K CA 1.987 58.320 56.287 0.076 0.000 0.929 319 K CB -0.472 32.049 32.500 0.035 0.000 0.713 319 K HN 0.449 nan 8.250 nan 0.000 0.439 320 T N 1.517 116.113 114.554 0.071 0.000 2.833 320 T HA -0.094 4.239 4.350 -0.028 0.000 0.269 320 T C 1.750 176.470 174.700 0.034 0.000 1.054 320 T CA 0.960 63.084 62.100 0.040 0.000 1.135 320 T CB -0.006 68.871 68.868 0.015 0.000 0.869 320 T HN 0.068 nan 8.240 nan 0.000 0.466 321 I N -0.334 120.279 120.570 0.070 0.000 2.494 321 I HA 0.139 4.292 4.170 -0.028 0.000 0.250 321 I C 1.822 177.868 176.117 -0.119 0.000 1.112 321 I CA 0.959 62.233 61.300 -0.045 0.000 1.438 321 I CB -1.054 36.895 38.000 -0.085 0.000 1.111 321 I HN 0.197 nan 8.210 nan 0.000 0.431 322 F N 0.955 120.899 119.950 -0.011 0.000 2.387 322 F HA 0.267 4.779 4.527 -0.026 0.000 0.294 322 F C 2.161 177.950 175.800 -0.019 0.000 1.093 322 F CA 0.843 58.834 58.000 -0.014 0.000 1.420 322 F CB -0.890 38.102 39.000 -0.013 0.000 1.086 322 F HN 0.232 nan 8.300 nan 0.000 0.531 323 G N 0.652 109.545 108.800 0.155 0.000 3.099 323 G HA2 -0.463 3.480 3.960 -0.028 0.000 0.331 323 G HA3 -0.463 3.480 3.960 -0.028 0.000 0.331 323 G C 1.174 176.109 174.900 0.058 0.000 1.216 323 G CA 0.957 46.100 45.100 0.072 0.000 0.977 323 G HN 0.310 nan 8.290 nan 0.000 0.600 324 E N 1.290 121.518 120.200 0.047 0.000 2.371 324 E HA 0.497 4.830 4.350 -0.028 0.000 0.194 324 E C 2.516 179.140 176.600 0.040 0.000 1.012 324 E CA 1.068 57.486 56.400 0.030 0.000 0.860 324 E CB -0.022 29.689 29.700 0.019 0.000 0.811 324 E HN 0.735 nan 8.360 nan 0.000 0.502 325 A N 0.390 123.260 122.820 0.084 0.000 2.275 325 A HA 0.331 4.634 4.320 -0.028 0.000 0.212 325 A C 2.107 179.731 177.584 0.066 0.000 1.201 325 A CA 0.724 52.822 52.037 0.102 0.000 0.843 325 A CB -0.189 18.919 19.000 0.180 0.000 0.873 325 A HN 0.253 nan 8.150 nan 0.000 0.492 326 A N 1.003 123.853 122.820 0.050 0.000 1.884 326 A HA -0.229 4.074 4.320 -0.028 0.000 0.219 326 A C 2.438 179.931 177.584 -0.151 0.000 1.197 326 A CA 2.553 54.551 52.037 -0.065 0.000 0.637 326 A CB -1.052 17.926 19.000 -0.037 0.000 0.827 326 A HN 0.956 nan 8.150 nan 0.000 0.450 327 S N -0.876 114.759 115.700 -0.109 0.000 2.481 327 S HA -0.072 4.381 4.470 -0.028 0.000 0.231 327 S C 1.817 176.353 174.600 -0.106 0.000 0.996 327 S CA 0.957 59.080 58.200 -0.129 0.000 0.942 327 S CB -0.271 62.872 63.200 -0.095 0.000 0.768 327 S HN 0.670 nan 8.310 nan 0.000 0.520 328 R N 0.874 121.334 120.500 -0.067 0.000 2.200 328 R HA 0.233 4.556 4.340 -0.028 0.000 0.208 328 R C 0.350 176.623 176.300 -0.045 0.000 1.033 328 R CA 0.274 56.353 56.100 -0.035 0.000 1.000 328 R CB 0.020 30.325 30.300 0.008 0.000 0.906 328 R HN 0.353 nan 8.270 nan 0.000 0.462 329 V N 2.267 122.116 119.914 -0.108 0.000 2.481 329 V HA 0.308 4.412 4.120 -0.028 0.000 0.286 329 V C -0.473 175.524 176.094 -0.162 0.000 1.042 329 V CA -0.739 61.474 62.300 -0.146 0.000 0.928 329 V CB 1.539 33.146 31.823 -0.361 0.000 0.986 329 V HN 0.125 nan 8.190 nan 0.000 0.462 330 L N 7.152 128.351 121.223 -0.039 0.000 2.265 330 L HA 0.541 4.864 4.340 -0.028 0.000 0.288 330 L C -0.667 176.275 176.870 0.120 0.000 1.058 330 L CA -0.552 54.308 54.840 0.033 0.000 0.809 330 L CB 1.292 43.421 42.059 0.116 0.000 1.179 330 L HN 0.336 nan 8.230 nan 0.000 0.429 331 V N 2.486 122.425 119.914 0.042 0.000 2.407 331 V HA 0.473 4.577 4.120 -0.028 0.000 0.291 331 V C 0.013 176.267 176.094 0.266 0.000 1.018 331 V CA -0.335 62.021 62.300 0.094 0.000 0.842 331 V CB 1.632 33.440 31.823 -0.025 0.000 0.996 331 V HN 0.915 nan 8.190 nan 0.000 0.426 332 S N 2.876 118.825 115.700 0.415 0.000 2.570 332 S HA 0.736 5.190 4.470 -0.028 0.000 0.286 332 S C -0.554 174.298 174.600 0.421 0.000 1.099 332 S CA -0.667 57.797 58.200 0.440 0.000 0.913 332 S CB 2.135 65.564 63.200 0.381 0.000 1.085 332 S HN 0.657 nan 8.310 nan 0.000 0.480 333 S N 1.188 117.115 115.700 0.378 0.000 2.448 333 S HA 0.421 4.874 4.470 -0.028 0.000 0.320 333 S C 0.994 175.668 174.600 0.122 0.000 1.071 333 S CA -0.168 58.143 58.200 0.185 0.000 1.113 333 S CB 0.298 63.489 63.200 -0.015 0.000 0.972 333 S HN 0.963 nan 8.310 nan 0.000 0.465 334 T N 2.346 116.981 114.554 0.136 0.000 3.148 334 T HA 0.164 4.497 4.350 -0.028 0.000 0.253 334 T C 1.151 175.890 174.700 0.065 0.000 1.134 334 T CA 0.247 62.400 62.100 0.089 0.000 1.051 334 T CB -0.180 68.743 68.868 0.091 0.000 0.959 334 T HN 0.608 nan 8.240 nan 0.000 0.525 335 K N 1.700 122.119 120.400 0.033 0.000 2.486 335 K HA 0.024 4.327 4.320 -0.028 0.000 0.194 335 K C 2.429 179.028 176.600 -0.002 0.000 1.033 335 K CA 0.937 57.226 56.287 0.003 0.000 1.004 335 K CB -0.045 32.394 32.500 -0.103 0.000 0.798 335 K HN 0.596 nan 8.250 nan 0.000 0.495 336 S N 0.384 116.079 115.700 -0.008 0.000 2.428 336 S HA -0.071 4.383 4.470 -0.028 0.000 0.230 336 S C 1.869 176.474 174.600 0.008 0.000 1.014 336 S CA 0.837 59.034 58.200 -0.005 0.000 0.957 336 S CB -0.054 63.143 63.200 -0.004 0.000 0.784 336 S HN 0.203 nan 8.310 nan 0.000 0.499 337 M N 0.099 119.705 119.600 0.009 0.000 2.691 337 M HA 0.163 4.627 4.480 -0.028 0.000 0.261 337 M C 2.391 178.708 176.300 0.028 0.000 1.227 337 M CA 0.953 56.255 55.300 0.004 0.000 1.197 337 M CB -0.022 32.562 32.600 -0.027 0.000 1.294 337 M HN 0.272 nan 8.290 nan 0.000 0.508 338 T N -0.263 114.320 114.554 0.049 0.000 3.031 338 T HA 0.336 4.670 4.350 -0.028 0.000 0.254 338 T C 0.691 175.452 174.700 0.102 0.000 1.060 338 T CA 1.174 63.323 62.100 0.082 0.000 1.135 338 T CB 0.036 68.980 68.868 0.126 0.000 0.896 338 T HN 0.630 nan 8.240 nan 0.000 0.472 339 G N 0.700 109.561 108.800 0.101 0.000 2.685 339 G HA2 -0.137 3.806 3.960 -0.028 0.000 0.387 339 G HA3 -0.137 3.806 3.960 -0.028 0.000 0.387 339 G C -0.936 174.058 174.900 0.158 0.000 1.324 339 G CA -0.457 44.725 45.100 0.136 0.000 0.878 339 G HN 0.568 nan 8.290 nan 0.000 0.527 340 H N 0.661 119.758 119.070 0.045 0.000 2.652 340 H HA 0.572 5.111 4.556 -0.028 0.000 0.298 340 H C 1.358 176.676 175.328 -0.017 0.000 1.076 340 H CA -1.126 54.884 56.048 -0.064 0.000 1.360 340 H CB 0.405 30.019 29.762 -0.246 0.000 1.421 340 H HN 0.428 nan 8.280 nan 0.000 0.464 341 L N 7.036 128.305 121.223 0.076 0.000 2.688 341 L HA 0.043 4.366 4.340 -0.028 0.000 0.234 341 L C 1.352 178.130 176.870 -0.154 0.000 1.192 341 L CA 0.053 54.880 54.840 -0.023 0.000 0.984 341 L CB -0.647 41.442 42.059 0.049 0.000 1.232 341 L HN 0.732 nan 8.230 nan 0.000 0.465 342 L N 0.331 121.218 121.223 -0.560 0.000 4.500 342 L HA -0.397 3.926 4.340 -0.028 0.000 0.053 342 L C 1.985 178.797 176.870 -0.096 0.000 3.487 342 L CA 1.639 56.205 54.840 -0.458 0.000 1.381 342 L CB -1.576 40.339 42.059 -0.240 0.000 3.068 342 L HN 0.406 nan 8.230 nan 0.000 0.850 343 G N -1.664 107.117 108.800 -0.032 0.000 2.534 343 G HA2 0.157 4.101 3.960 -0.028 0.000 0.217 343 G HA3 0.157 4.101 3.960 -0.028 0.000 0.217 343 G C 1.117 176.033 174.900 0.027 0.000 1.128 343 G CA 0.922 46.031 45.100 0.014 0.000 0.784 343 G HN 0.790 nan 8.290 nan 0.000 0.542 344 A N 0.125 122.959 122.820 0.024 0.000 2.303 344 A HA 0.693 4.996 4.320 -0.028 0.000 0.217 344 A C 2.445 180.032 177.584 0.005 0.000 1.205 344 A CA 1.171 53.223 52.037 0.025 0.000 0.875 344 A CB -0.088 18.939 19.000 0.045 0.000 0.910 344 A HN 0.436 nan 8.150 nan 0.000 0.501 345 A N 0.154 122.992 122.820 0.029 0.000 1.883 345 A HA 0.066 4.369 4.320 -0.028 0.000 0.217 345 A C 2.289 179.871 177.584 -0.004 0.000 1.186 345 A CA 1.923 53.993 52.037 0.055 0.000 0.624 345 A CB -1.236 17.874 19.000 0.184 0.000 0.822 345 A HN 0.725 nan 8.150 nan 0.000 0.444 346 G N -1.014 107.781 108.800 -0.009 0.000 2.443 346 G HA2 0.093 4.036 3.960 -0.028 0.000 0.219 346 G HA3 0.093 4.036 3.960 -0.028 0.000 0.219 346 G C 1.601 176.463 174.900 -0.064 0.000 1.131 346 G CA 1.336 46.413 45.100 -0.038 0.000 0.775 346 G HN 0.768 nan 8.290 nan 0.000 0.547 347 A N 0.657 123.434 122.820 -0.072 0.000 1.855 347 A HA 0.139 4.442 4.320 -0.028 0.000 0.213 347 A C 2.685 180.145 177.584 -0.207 0.000 1.195 347 A CA 2.075 54.052 52.037 -0.100 0.000 0.610 347 A CB -0.829 18.135 19.000 -0.061 0.000 0.837 347 A HN 0.784 nan 8.150 nan 0.000 0.444 348 V N -1.657 118.105 119.914 -0.253 0.000 2.407 348 V HA -0.213 3.891 4.120 -0.028 0.000 0.248 348 V C 1.790 177.286 176.094 -0.997 0.000 1.055 348 V CA 2.392 64.393 62.300 -0.499 0.000 1.049 348 V CB -1.124 30.492 31.823 -0.344 0.000 0.662 348 V HN 0.589 nan 8.190 nan 0.000 0.455 349 E N 0.778 120.616 120.200 -0.603 0.000 2.274 349 E HA -0.059 4.274 4.350 -0.028 0.000 0.194 349 E C 2.353 178.813 176.600 -0.233 0.000 0.996 349 E CA 1.079 57.242 56.400 -0.394 0.000 0.840 349 E CB -0.080 29.582 29.700 -0.064 0.000 0.772 349 E HN 0.668 nan 8.360 nan 0.000 0.491 350 S N 0.682 116.239 115.700 -0.237 0.000 2.387 350 S HA -0.058 4.395 4.470 -0.028 0.000 0.226 350 S C 1.955 176.287 174.600 -0.448 0.000 1.026 350 S CA 0.578 58.645 58.200 -0.222 0.000 0.972 350 S CB -0.017 63.139 63.200 -0.072 0.000 0.814 350 S HN 0.208 nan 8.310 nan 0.000 0.477 351 I N 0.605 120.910 120.570 -0.442 0.000 2.179 351 I HA -0.200 3.953 4.170 -0.028 0.000 0.242 351 I C 2.011 177.919 176.117 -0.348 0.000 1.088 351 I CA 1.215 62.250 61.300 -0.443 0.000 1.357 351 I CB -0.505 37.258 38.000 -0.394 0.000 1.051 351 I HN 0.257 nan 8.210 nan 0.000 0.409 352 Y N 0.981 121.151 120.300 -0.216 0.000 2.165 352 Y HA -0.220 4.314 4.550 -0.027 0.000 0.286 352 Y C 2.954 178.785 175.900 -0.116 0.000 1.155 352 Y CA 0.883 58.898 58.100 -0.142 0.000 1.164 352 Y CB -1.590 36.980 38.460 0.183 0.000 0.978 352 Y HN 0.115 nan 8.280 nan 0.000 0.513 353 S N 0.048 115.799 115.700 0.085 0.000 2.399 353 S HA -0.130 4.323 4.470 -0.028 0.000 0.231 353 S C 2.120 176.651 174.600 -0.114 0.000 1.022 353 S CA 1.318 59.576 58.200 0.096 0.000 0.983 353 S CB -0.514 62.715 63.200 0.048 0.000 0.803 353 S HN 0.370 nan 8.310 nan 0.000 0.480 354 I N 1.201 121.539 120.570 -0.387 0.000 2.193 354 I HA -0.126 4.028 4.170 -0.028 0.000 0.240 354 I C 2.022 177.967 176.117 -0.286 0.000 1.084 354 I CA 0.978 62.040 61.300 -0.397 0.000 1.365 354 I CB -0.329 37.343 38.000 -0.547 0.000 1.064 354 I HN 0.207 nan 8.210 nan 0.000 0.410 355 L N 0.579 121.518 121.223 -0.474 0.000 2.079 355 L HA -0.233 4.091 4.340 -0.028 0.000 0.210 355 L C 2.839 179.480 176.870 -0.382 0.000 1.081 355 L CA 1.292 55.727 54.840 -0.675 0.000 0.752 355 L CB -0.828 40.261 42.059 -1.616 0.000 0.896 355 L HN 0.267 nan 8.230 nan 0.000 0.433 356 A N 0.260 122.961 122.820 -0.198 0.000 1.940 356 A HA -0.193 4.111 4.320 -0.028 0.000 0.219 356 A C 2.258 179.897 177.584 0.093 0.000 1.176 356 A CA 1.576 53.691 52.037 0.131 0.000 0.631 356 A CB -0.679 18.424 19.000 0.171 0.000 0.814 356 A HN 0.393 nan 8.150 nan 0.000 0.446 357 L N -1.323 119.928 121.223 0.047 0.000 2.093 357 L HA -0.138 4.185 4.340 -0.028 0.000 0.208 357 L C 2.792 179.683 176.870 0.035 0.000 1.085 357 L CA 1.594 56.463 54.840 0.048 0.000 0.755 357 L CB -0.449 41.632 42.059 0.038 0.000 0.904 357 L HN 0.487 nan 8.230 nan 0.000 0.435 358 R N 0.233 120.744 120.500 0.018 0.000 2.073 358 R HA -0.141 4.182 4.340 -0.028 0.000 0.229 358 R C 0.984 177.323 176.300 0.065 0.000 1.120 358 R CA 1.779 57.898 56.100 0.032 0.000 0.967 358 R CB 0.082 30.396 30.300 0.024 0.000 0.862 358 R HN 0.258 nan 8.270 nan 0.000 0.436 359 D N 0.365 120.834 120.400 0.115 0.000 2.369 359 D HA 0.021 4.644 4.640 -0.028 0.000 0.211 359 D C -0.241 176.134 176.300 0.124 0.000 1.077 359 D CA 0.124 54.219 54.000 0.159 0.000 0.842 359 D CB 0.506 41.501 40.800 0.325 0.000 0.947 359 D HN 0.088 nan 8.370 nan 0.000 0.509 360 Q N -0.588 119.272 119.800 0.100 0.000 2.416 360 Q HA -0.196 4.127 4.340 -0.028 0.000 0.319 360 Q C -0.485 175.548 176.000 0.056 0.000 1.318 360 Q CA 0.906 56.750 55.803 0.069 0.000 0.915 360 Q CB -2.092 26.673 28.738 0.046 0.000 1.184 360 Q HN 0.364 nan 8.270 nan 0.000 0.444 361 A N -0.579 122.290 122.820 0.082 0.000 2.422 361 A HA 0.721 5.025 4.320 -0.028 0.000 0.302 361 A C -0.489 177.079 177.584 -0.026 0.000 1.041 361 A CA -0.532 51.515 52.037 0.016 0.000 0.708 361 A CB 2.062 21.061 19.000 -0.002 0.000 1.257 361 A HN 0.067 nan 8.150 nan 0.000 0.414 362 V N 4.116 123.937 119.914 -0.156 0.000 2.384 362 V HA 0.447 4.550 4.120 -0.028 0.000 0.287 362 V C -2.313 173.623 176.094 -0.264 0.000 1.020 362 V CA -1.734 60.362 62.300 -0.340 0.000 0.850 362 V CB 1.705 33.249 31.823 -0.465 0.000 0.987 362 V HN 0.806 nan 8.190 nan 0.000 0.436 363 P HA 0.254 nan 4.420 nan 0.000 0.271 363 P C -2.652 174.599 177.300 -0.082 0.000 1.218 363 P CA -1.339 61.646 63.100 -0.192 0.000 0.780 363 P CB 0.088 31.692 31.700 -0.159 0.000 0.901 364 P HA 0.154 nan 4.420 nan 0.000 0.278 364 P C -0.645 176.675 177.300 0.035 0.000 1.266 364 P CA -0.247 62.848 63.100 -0.008 0.000 0.807 364 P CB 0.453 32.139 31.700 -0.024 0.000 1.094 365 T N 1.938 116.527 114.554 0.059 0.000 3.151 365 T HA 0.357 4.690 4.350 -0.028 0.000 0.332 365 T C 0.757 175.454 174.700 -0.005 0.000 1.245 365 T CA -0.374 61.771 62.100 0.075 0.000 1.019 365 T CB -1.229 67.742 68.868 0.171 0.000 1.109 365 T HN 0.282 nan 8.240 nan 0.000 0.621 366 I N -0.137 120.434 120.570 0.001 0.000 3.112 366 I HA 0.222 4.375 4.170 -0.028 0.000 0.284 366 I C 0.559 176.681 176.117 0.009 0.000 1.227 366 I CA -0.366 60.943 61.300 0.015 0.000 1.369 366 I CB 0.288 38.309 38.000 0.034 0.000 1.376 366 I HN 0.392 nan 8.210 nan 0.000 0.608 367 N N 0.352 119.094 118.700 0.071 0.000 2.878 367 N HA -0.182 4.541 4.740 -0.028 0.000 0.247 367 N C -0.221 175.319 175.510 0.051 0.000 1.021 367 N CA 0.876 53.975 53.050 0.082 0.000 0.873 367 N CB -1.198 37.307 38.487 0.031 0.000 1.128 367 N HN 0.662 nan 8.380 nan 0.000 0.571 368 L N 2.223 123.397 121.223 -0.082 0.000 2.399 368 L HA 0.216 4.539 4.340 -0.028 0.000 0.257 368 L C 0.838 177.710 176.870 0.004 0.000 1.236 368 L CA 0.446 55.238 54.840 -0.079 0.000 1.144 368 L CB 0.066 42.053 42.059 -0.120 0.000 1.379 368 L HN -0.031 nan 8.230 nan 0.000 0.414 369 D N 1.546 122.020 120.400 0.124 0.000 2.249 369 D HA 0.051 4.675 4.640 -0.028 0.000 0.205 369 D C 0.054 176.424 176.300 0.117 0.000 0.962 369 D CA 0.882 54.987 54.000 0.174 0.000 0.860 369 D CB 0.362 41.235 40.800 0.122 0.000 0.955 369 D HN 0.388 nan 8.370 nan 0.000 0.505 370 N N 0.488 119.241 118.700 0.088 0.000 2.664 370 N HA 0.186 4.909 4.740 -0.028 0.000 0.268 370 N C -2.848 172.712 175.510 0.083 0.000 1.222 370 N CA -1.024 52.072 53.050 0.078 0.000 0.805 370 N CB 2.470 40.995 38.487 0.062 0.000 1.399 370 N HN -0.192 nan 8.380 nan 0.000 0.547 371 P HA -0.033 nan 4.420 nan 0.000 0.266 371 P C 0.017 177.386 177.300 0.115 0.000 1.193 371 P CA 0.186 63.364 63.100 0.130 0.000 0.770 371 P CB 0.780 32.574 31.700 0.157 0.000 0.836 372 D N 0.479 120.961 120.400 0.135 0.000 2.378 372 D HA -0.051 4.572 4.640 -0.028 0.000 0.238 372 D C 1.409 177.768 176.300 0.100 0.000 1.180 372 D CA 0.116 54.185 54.000 0.114 0.000 0.895 372 D CB 0.423 41.305 40.800 0.138 0.000 1.192 372 D HN 0.403 nan 8.370 nan 0.000 0.438 373 E N 0.831 121.076 120.200 0.076 0.000 2.097 373 E HA -0.132 4.201 4.350 -0.028 0.000 0.196 373 E C 0.763 177.399 176.600 0.060 0.000 1.000 373 E CA 1.094 57.530 56.400 0.060 0.000 0.804 373 E CB -0.119 29.610 29.700 0.047 0.000 0.740 373 E HN 0.501 nan 8.360 nan 0.000 0.454 374 G N 0.030 108.872 108.800 0.070 0.000 4.198 374 G HA2 0.295 4.238 3.960 -0.028 0.000 0.282 374 G HA3 0.295 4.238 3.960 -0.028 0.000 0.282 374 G C -0.959 173.995 174.900 0.090 0.000 1.262 374 G CA -0.473 44.666 45.100 0.065 0.000 1.473 374 G HN 0.101 nan 8.290 nan 0.000 0.624 375 C N -0.288 119.071 119.300 0.098 0.000 2.498 375 C HA 0.616 5.060 4.460 -0.028 0.000 0.316 375 C C 0.264 175.278 174.990 0.041 0.000 1.209 375 C CA -0.455 58.647 59.018 0.140 0.000 1.518 375 C CB 2.031 29.928 27.740 0.261 0.000 2.147 375 C HN 0.712 nan 8.230 nan 0.000 0.483 376 D N 0.531 120.881 120.400 -0.083 0.000 2.475 376 D HA 0.248 4.871 4.640 -0.028 0.000 0.306 376 D C -0.201 175.906 176.300 -0.321 0.000 1.304 376 D CA 0.059 53.967 54.000 -0.153 0.000 0.862 376 D CB 0.343 41.086 40.800 -0.094 0.000 1.306 376 D HN 0.430 nan 8.370 nan 0.000 0.494 377 L N 0.498 121.343 121.223 -0.629 0.000 2.416 377 L HA 0.433 4.756 4.340 -0.028 0.000 0.262 377 L C 0.235 176.500 176.870 -1.007 0.000 1.093 377 L CA -0.788 53.557 54.840 -0.825 0.000 0.801 377 L CB 0.614 42.087 42.059 -0.975 0.000 1.191 377 L HN -0.147 nan 8.230 nan 0.000 0.459 378 D N 0.089 120.090 120.400 -0.664 0.000 2.374 378 D HA 0.148 4.771 4.640 -0.028 0.000 0.240 378 D C -0.086 175.940 176.300 -0.455 0.000 1.229 378 D CA 0.004 53.734 54.000 -0.449 0.000 0.895 378 D CB 0.278 40.936 40.800 -0.237 0.000 1.046 378 D HN 0.211 nan 8.370 nan 0.000 0.498 379 F N 2.800 122.623 119.950 -0.211 0.000 2.663 379 F HA 0.118 4.628 4.527 -0.028 0.000 0.299 379 F C 0.865 176.616 175.800 -0.082 0.000 1.143 379 F CA -0.554 57.310 58.000 -0.226 0.000 1.387 379 F CB -0.392 38.413 39.000 -0.326 0.000 1.019 379 F HN 0.118 nan 8.300 nan 0.000 0.523 380 V N 1.005 120.954 119.914 0.057 0.000 5.957 380 V HA -0.275 3.828 4.120 -0.028 0.000 0.225 380 V C -1.262 174.847 176.094 0.025 0.000 0.661 380 V CA -0.115 62.206 62.300 0.035 0.000 0.571 380 V CB -1.185 30.664 31.823 0.042 0.000 0.361 380 V HN 0.184 nan 8.190 nan 0.000 0.495 381 P HA -0.149 nan 4.420 nan 0.000 0.215 381 P C 1.157 178.280 177.300 -0.295 0.000 1.157 381 P CA 1.947 64.973 63.100 -0.124 0.000 0.868 381 P CB 0.162 31.804 31.700 -0.096 0.000 0.788 382 H N -2.769 116.316 119.070 0.024 0.000 3.207 382 H HA 0.332 4.872 4.556 -0.027 0.000 0.237 382 H C 0.648 175.966 175.328 -0.017 0.000 0.959 382 H CA 0.098 56.150 56.048 0.007 0.000 1.091 382 H CB 1.472 31.235 29.762 0.002 0.000 1.447 382 H HN 0.174 nan 8.280 nan 0.000 0.477 383 E N 0.420 120.670 120.200 0.083 0.000 2.336 383 E HA 0.577 4.910 4.350 -0.028 0.000 0.267 383 E C -0.771 175.811 176.600 -0.031 0.000 0.906 383 E CA -0.921 55.486 56.400 0.012 0.000 0.781 383 E CB 3.337 33.041 29.700 0.006 0.000 1.261 383 E HN 0.191 nan 8.360 nan 0.000 0.436 384 A N 2.012 124.786 122.820 -0.076 0.000 2.540 384 A HA 0.108 4.411 4.320 -0.028 0.000 0.239 384 A C 0.225 177.760 177.584 -0.081 0.000 1.061 384 A CA 0.431 52.402 52.037 -0.111 0.000 0.758 384 A CB 0.164 19.063 19.000 -0.169 0.000 0.991 384 A HN 0.492 nan 8.150 nan 0.000 0.502 385 R N 0.752 121.201 120.500 -0.084 0.000 2.486 385 R HA 0.462 4.785 4.340 -0.028 0.000 0.286 385 R C -0.187 176.077 176.300 -0.059 0.000 0.999 385 R CA -0.383 55.681 56.100 -0.060 0.000 0.993 385 R CB 0.904 31.173 30.300 -0.050 0.000 1.084 385 R HN 0.800 nan 8.270 nan 0.000 0.487 386 Q N 2.837 122.614 119.800 -0.038 0.000 2.256 386 Q HA 0.488 4.812 4.340 -0.028 0.000 0.254 386 Q C -1.159 174.833 176.000 -0.014 0.000 0.916 386 Q CA -0.634 55.154 55.803 -0.025 0.000 0.932 386 Q CB 1.495 30.221 28.738 -0.019 0.000 1.207 386 Q HN 0.476 nan 8.270 nan 0.000 0.426 387 V N 0.365 120.278 119.914 -0.003 0.000 3.126 387 V HA 0.784 4.887 4.120 -0.028 0.000 0.314 387 V C -0.154 175.951 176.094 0.019 0.000 1.138 387 V CA -0.027 62.279 62.300 0.010 0.000 1.034 387 V CB 1.553 33.388 31.823 0.020 0.000 1.075 387 V HN 0.820 nan 8.190 nan 0.000 0.442 388 S N 0.970 116.684 115.700 0.023 0.000 3.039 388 S HA 0.364 4.817 4.470 -0.028 0.000 0.251 388 S C 1.264 175.880 174.600 0.027 0.000 1.064 388 S CA 0.648 58.861 58.200 0.023 0.000 0.822 388 S CB 0.174 63.385 63.200 0.018 0.000 0.802 388 S HN 1.595 nan 8.310 nan 0.000 0.519 389 G N 2.085 110.905 108.800 0.033 0.000 4.637 389 G HA2 0.434 4.378 3.960 -0.028 0.000 0.308 389 G HA3 0.434 4.378 3.960 -0.028 0.000 0.308 389 G C -0.349 174.578 174.900 0.046 0.000 1.377 389 G CA -0.392 44.729 45.100 0.034 0.000 1.176 389 G HN 0.441 nan 8.290 nan 0.000 0.601 390 M N 0.180 119.811 119.600 0.052 0.000 2.120 390 M HA 0.391 4.854 4.480 -0.028 0.000 0.354 390 M C 0.712 177.036 176.300 0.039 0.000 1.287 390 M CA 0.013 55.358 55.300 0.075 0.000 1.103 390 M CB 1.300 33.958 32.600 0.097 0.000 1.623 390 M HN 0.248 nan 8.290 nan 0.000 0.471 391 E N 3.204 123.414 120.200 0.016 0.000 2.399 391 E HA 0.115 4.449 4.350 -0.028 0.000 0.205 391 E C -0.997 175.430 176.600 -0.288 0.000 0.906 391 E CA 0.127 56.429 56.400 -0.163 0.000 0.998 391 E CB 0.733 30.270 29.700 -0.272 0.000 1.002 391 E HN 0.692 nan 8.360 nan 0.000 0.501 392 Y N 0.253 120.624 120.300 0.118 0.000 2.429 392 Y HA 0.352 4.884 4.550 -0.030 0.000 0.342 392 Y C -0.008 175.999 175.900 0.179 0.000 1.004 392 Y CA -0.789 57.394 58.100 0.137 0.000 1.075 392 Y CB 2.043 40.568 38.460 0.109 0.000 1.214 392 Y HN -0.194 nan 8.280 nan 0.000 0.455 393 T N 0.553 115.328 114.554 0.369 0.000 2.900 393 T HA 0.673 5.006 4.350 -0.028 0.000 0.295 393 T C -1.617 173.250 174.700 0.278 0.000 1.044 393 T CA -0.833 61.454 62.100 0.311 0.000 0.995 393 T CB 1.869 70.929 68.868 0.319 0.000 1.072 393 T HN 0.451 nan 8.240 nan 0.000 0.473 394 L N 1.895 123.219 121.223 0.169 0.000 2.325 394 L HA 0.713 5.036 4.340 -0.028 0.000 0.281 394 L C -0.691 176.219 176.870 0.067 0.000 1.004 394 L CA -0.514 54.410 54.840 0.139 0.000 0.823 394 L CB 1.207 43.367 42.059 0.169 0.000 1.236 394 L HN 1.117 nan 8.230 nan 0.000 0.415 395 C N 5.624 124.990 119.300 0.110 0.000 2.281 395 C HA 0.639 5.082 4.460 -0.028 0.000 0.323 395 C C -0.487 174.494 174.990 -0.016 0.000 1.270 395 C CA -0.610 58.441 59.018 0.055 0.000 1.559 395 C CB -0.112 27.708 27.740 0.133 0.000 2.239 395 C HN 0.842 nan 8.230 nan 0.000 0.488 396 N N 2.973 121.604 118.700 -0.115 0.000 2.399 396 N HA 0.540 5.263 4.740 -0.028 0.000 0.295 396 N C -1.036 174.169 175.510 -0.508 0.000 1.048 396 N CA 0.014 52.852 53.050 -0.354 0.000 0.886 396 N CB 1.982 40.220 38.487 -0.414 0.000 1.185 396 N HN 0.699 nan 8.380 nan 0.000 0.487 397 S N 1.648 116.927 115.700 -0.701 0.000 2.779 397 S HA 0.513 4.967 4.470 -0.028 0.000 0.293 397 S C -1.525 172.580 174.600 -0.825 0.000 1.150 397 S CA -0.512 57.314 58.200 -0.623 0.000 1.057 397 S CB 0.053 63.078 63.200 -0.292 0.000 1.021 397 S HN 0.283 nan 8.310 nan 0.000 0.485 398 F N 2.106 121.516 119.950 -0.900 0.000 2.434 398 F HA 0.604 5.114 4.527 -0.029 0.000 0.367 398 F C 0.819 176.156 175.800 -0.771 0.000 1.093 398 F CA -0.983 56.612 58.000 -0.674 0.000 1.085 398 F CB 1.100 39.822 39.000 -0.463 0.000 1.322 398 F HN 0.551 nan 8.300 nan 0.000 0.452 399 G N 1.017 109.648 108.800 -0.281 0.000 2.552 399 G HA2 0.562 4.505 3.960 -0.028 0.000 0.324 399 G HA3 0.562 4.505 3.960 -0.028 0.000 0.324 399 G C -0.836 173.982 174.900 -0.136 0.000 1.217 399 G CA -0.728 44.213 45.100 -0.266 0.000 0.989 399 G HN 0.198 nan 8.290 nan 0.000 0.490 400 F N 0.195 120.215 119.950 0.116 0.000 2.629 400 F HA 0.318 4.829 4.527 -0.028 0.000 0.369 400 F C 1.692 177.556 175.800 0.107 0.000 1.125 400 F CA 1.628 59.711 58.000 0.137 0.000 1.330 400 F CB 0.563 39.666 39.000 0.170 0.000 1.071 400 F HN 0.880 nan 8.300 nan 0.000 0.595 401 G N 0.839 109.810 108.800 0.285 0.000 2.175 401 G HA2 0.029 3.972 3.960 -0.028 0.000 0.244 401 G HA3 0.029 3.972 3.960 -0.028 0.000 0.244 401 G C 0.926 175.909 174.900 0.137 0.000 0.982 401 G CA 0.172 45.375 45.100 0.172 0.000 0.641 401 G HN 1.938 nan 8.290 nan 0.000 0.527 402 G N -1.067 107.816 108.800 0.137 0.000 2.221 402 G HA2 0.077 4.020 3.960 -0.028 0.000 0.265 402 G HA3 0.077 4.020 3.960 -0.028 0.000 0.265 402 G C 0.389 175.343 174.900 0.092 0.000 1.041 402 G CA 1.425 46.587 45.100 0.104 0.000 0.807 402 G HN 2.048 nan 8.290 nan 0.000 0.502 403 T N 0.512 115.128 114.554 0.104 0.000 2.733 403 T HA 0.553 4.886 4.350 -0.028 0.000 0.294 403 T C 0.218 174.995 174.700 0.130 0.000 0.956 403 T CA -0.537 61.652 62.100 0.148 0.000 0.987 403 T CB 0.202 69.194 68.868 0.207 0.000 0.920 403 T HN 0.328 nan 8.240 nan 0.000 0.470 404 N N 2.957 121.756 118.700 0.165 0.000 2.384 404 N HA 0.739 5.462 4.740 -0.028 0.000 0.301 404 N C -0.278 175.346 175.510 0.190 0.000 1.133 404 N CA -0.623 52.544 53.050 0.195 0.000 0.853 404 N CB 2.143 40.785 38.487 0.258 0.000 1.241 404 N HN 0.822 nan 8.380 nan 0.000 0.502 405 G N -0.773 108.091 108.800 0.107 0.000 2.720 405 G HA2 0.560 4.503 3.960 -0.028 0.000 0.295 405 G HA3 0.560 4.503 3.960 -0.028 0.000 0.295 405 G C -1.563 173.375 174.900 0.064 0.000 1.437 405 G CA -0.343 44.829 45.100 0.120 0.000 0.886 405 G HN 0.384 nan 8.290 nan 0.000 0.509 406 S N -0.358 115.421 115.700 0.131 0.000 2.540 406 S HA 0.692 5.145 4.470 -0.028 0.000 0.275 406 S C -0.831 173.867 174.600 0.164 0.000 1.123 406 S CA -0.537 57.724 58.200 0.101 0.000 0.907 406 S CB 1.657 64.915 63.200 0.097 0.000 1.081 406 S HN 0.573 nan 8.310 nan 0.000 0.476 407 L N 2.697 123.975 121.223 0.091 0.000 2.362 407 L HA 0.658 4.981 4.340 -0.028 0.000 0.271 407 L C -1.069 175.743 176.870 -0.096 0.000 1.002 407 L CA -0.682 54.141 54.840 -0.029 0.000 0.818 407 L CB 1.563 43.555 42.059 -0.112 0.000 1.298 407 L HN 0.548 nan 8.230 nan 0.000 0.420 408 I N 2.063 122.493 120.570 -0.234 0.000 2.406 408 I HA 0.399 4.552 4.170 -0.028 0.000 0.290 408 I C -1.029 174.926 176.117 -0.269 0.000 0.999 408 I CA -0.302 60.938 61.300 -0.100 0.000 1.124 408 I CB 1.611 39.608 38.000 -0.006 0.000 1.289 408 I HN 0.308 nan 8.210 nan 0.000 0.441 409 F N 4.750 124.787 119.950 0.145 0.000 2.492 409 F HA 0.557 5.070 4.527 -0.023 0.000 0.327 409 F C 0.071 175.942 175.800 0.118 0.000 1.079 409 F CA -0.742 57.323 58.000 0.109 0.000 0.967 409 F CB 1.849 40.886 39.000 0.062 0.000 1.169 409 F HN 0.276 nan 8.300 nan 0.000 0.472 410 K N 2.575 123.097 120.400 0.203 0.000 2.378 410 K HA 0.349 4.653 4.320 -0.028 0.000 0.252 410 K C -1.052 175.517 176.600 -0.053 0.000 0.931 410 K CA -0.905 55.335 56.287 -0.078 0.000 0.794 410 K CB 1.612 34.037 32.500 -0.125 0.000 1.181 410 K HN 0.368 nan 8.250 nan 0.000 0.425 411 K N 4.880 125.201 120.400 -0.132 0.000 2.379 411 K HA 0.223 4.527 4.320 -0.028 0.000 0.284 411 K C -0.505 176.058 176.600 -0.061 0.000 1.044 411 K CA -0.004 56.245 56.287 -0.062 0.000 0.974 411 K CB 0.271 32.732 32.500 -0.064 0.000 0.962 411 K HN 0.691 nan 8.250 nan 0.000 0.474 412 I N 0.000 120.561 120.570 -0.015 0.000 2.984 412 I HA 0.000 4.153 4.170 -0.028 0.000 0.288 412 I CA 0.000 61.296 61.300 -0.006 0.000 1.566 412 I CB 0.000 38.013 38.000 0.022 0.000 1.214 412 I HN 0.000 nan 8.210 nan 0.000 0.494